Chemical : (2-Methyl[1,1'-biphenyl]-3-yl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate
Casrn : 87648-90-6 |
MolName : (2-Methyl[1,1'-biphenyl]-3-yl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate |
MolecularFormula : C23H22O2ClF3 |
Smiles : CC(C)([C@H]1C=C(C(F)(F)F)Cl)[C@@H]1C(OCc1c(C)c(-c2ccccc2)ccc1)=O |
InChI : InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/t18-,20+/m0/s1 |
InChIK : OMFRMAHOUUJSGP-AZUAARDMSA-N |
CanonicalSyTyLFy : a37bd366d0a04361 |
TotalMolweight : 422.873 |
Molweight : 422.873 |
MonoisotopicMass : 422.126041 |
CLogP : 6.3407 |
CLogS : -7.096 |
H Acceptors : 2 |
TotalSurfaceArea : 302.81 |
Relative PSA : 0.076087 |
PolarSurfaceArea : 26.3 |
Druglikeness : -7.1197 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.55172 |
Molecula Flexibility : 0.3964 |
Molecular Complexity : 0.80135 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 5 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
2 Click to Load Molecule - (2-Methyl[1,1'-biphenyl]-3-yl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate
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