Chemical : (1S)-2,2,2-Trifluoro-1-phenylethan-1-amine--hydrogen chloride (1/1)
Casrn : 128404-37-5 |
MolName : (1S)-2,2,2-Trifluoro-1-phenylethan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : HCl.C8H8NF3 |
Smiles : N[C@H](C(F)(F)F)c1ccccc1.Cl |
InChI : InChI=1S/C8H8F3N.ClH/c9-8(10,11)7(12)6-4-2-1-3-5-6;/h1-5,7H,12H2;1H/t7-;/m0./s1 |
InChIK : LCQGOISHUDYBOS-FJXQXJEOSA-N |
CanonicalSyTyLFy : 5629b6d3c876be77 |
TotalMolweight : 211.613 |
Molweight : 175.153 |
MonoisotopicMass : 175.060883 |
CLogP : 1.4355 |
CLogS : -2.387 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 123.74 |
Relative PSA : 0.1234 |
PolarSurfaceArea : 26.02 |
Druglikeness : -8.6742 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.60538 |
Molecular Complexity : 0.57762 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
2 Click to Load Molecule - (1S)-2,2,2-Trifluoro-1-phenylethan-1-amine--hydrogen chloride (1/1)
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