Chemical : (1R)-1-(3,5-Difluorophenyl)ethan-1-amine
Casrn : 771465-40-8 |
MolName : (1R)-1-(3,5-Difluorophenyl)ethan-1-amine |
MolecularFormula : C8H9NF2 |
Smiles : C[C@H](c1cc(F)cc(F)c1)N |
InChI : InChI=1S/C8H9F2N/c1-5(11)6-2-7(9)4-8(10)3-6/h2-5H,11H2,1H3/t5-/m1/s1 |
InChIK : XTIXPIMMHGCRJD-RXMQYKEDSA-N |
CanonicalSyTyLFy : ffc5b6f98825568c |
TotalMolweight : 157.162 |
Molweight : 157.162 |
MonoisotopicMass : 157.070305 |
CLogP : 1.1528 |
CLogS : -2.275 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 119.24 |
Relative PSA : 0.12806 |
PolarSurfaceArea : 26.02 |
Druglikeness : -2.891 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.40207 |
Molecular Complexity : 0.7167 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |