Chemical : (1R,2R)-2-(Propylcarbamoyl)cyclohexane-1-carbonyl fluoride
Casrn : 288314-21-6 |
MolName : (1R,2R)-2-(Propylcarbamoyl)cyclohexane-1-carbonyl fluoride |
MolecularFormula : C11H18NO2F |
Smiles : CCCNC([C@H](CCCC1)[C@@H]1C(F)=O)=O |
InChI : InChI=1S/C11H18FNO2/c1-2-7-13-11(15)9-6-4-3-5-8(9)10(12)14/h8-9H,2-7H2,1H3,(H,13,15)/t8-,9-/m1/s1 |
InChIK : FHGZZKXFEXRARI-RKDXNWHRSA-N |
CanonicalSyTyLFy : 5e4de9a944cde43b |
TotalMolweight : 215.267 |
Molweight : 215.267 |
MonoisotopicMass : 215.132157 |
CLogP : 1.5535 |
CLogS : -2.564 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 173.13 |
Relative PSA : 0.21683 |
PolarSurfaceArea : 46.17 |
Druglikeness : -3.2075 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.6 |
Molecula Flexibility : 0.44147 |
Molecular Complexity : 0.68153 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |