Chemical : (1S)-2,2,2-Trifluoro-1-[4-(trifluoromethyl)phenyl]ethan-1-amine
Casrn : 785766-87-2 |
MolName : (1S)-2,2,2-Trifluoro-1-[4-(trifluoromethyl)phenyl]ethan-1-amine |
MolecularFormula : C9H7NF6 |
Smiles : N[C@H](C(F)(F)F)c1ccc(C(F)(F)F)cc1 |
InChI : InChI=1S/C9H7F6N/c10-8(11,12)6-3-1-5(2-4-6)7(16)9(13,14)15/h1-4,7H,16H2/t7-/m0/s1 |
InChIK : MSVVDWREITXLOD-ZETCQYMHSA-N |
CanonicalSyTyLFy : 22919fea6b6b316d |
TotalMolweight : 243.15 |
Molweight : 243.15 |
MonoisotopicMass : 243.048267 |
CLogP : 2.2838 |
CLogS : -3.165 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 153.2 |
Relative PSA : 0.099674 |
PolarSurfaceArea : 26.02 |
Druglikeness : -8.6742 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.6265 |
Molecular Complexity : 0.61487 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |