Chemical : (2R)-6-Phenyl-4-(trifluoromethyl)hex-3-en-2-ol
Casrn : 821799-27-3 |
MolName : (2R)-6-Phenyl-4-(trifluoromethyl)hex-3-en-2-ol |
MolecularFormula : C13H15OF3 |
Smiles : C[C@H](C=C(CCc1ccccc1)C(F)(F)F)O |
InChI : InChI=1S/C13H15F3O/c1-10(17)9-12(13(14,15)16)8-7-11-5-3-2-4-6-11/h2-6,9-10,17H,7-8H2,1H3/t10-/m1/s1 |
InChIK : ZWDXIIZVEZJWEW-SNVBAGLBSA-N |
CanonicalSyTyLFy : 44c54800f9be3a1b |
TotalMolweight : 244.255 |
Molweight : 244.255 |
MonoisotopicMass : 244.107499 |
CLogP : 4.0534 |
CLogS : -3.436 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 186.06 |
Relative PSA : 0.070407 |
PolarSurfaceArea : 20.23 |
Druglikeness : -9.4075 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.57998 |
Molecular Complexity : 0.58491 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |