| CAS Number | 943731-61-1 |
| Catalog Number | AG003AQJ(AGN-PC-0WNGN2) |
| Chemical Name | 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile hydrochloride |
| IUPAC Name | 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride |
| InChI | InChI=1S/C9H7F3N2.ClH/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7;/h1-4,8H,14H2;1H/t8-;/m0./s1 |
| InChI Key | YPALTFQCHARPGS-QRPNPIFTSA-N |
| MDL Number | MFCD24410915 |
| Molecular Formula | C9H8ClF3N2 |
| Molecular Weight | 236.6214 |
| SMILES | Cl.N[C@H](C(F)(F)F)C1=CC=C(C#N)C=C1 |
| Synonyms | 943731-61-1,
(S)-4-(1-Amino-2,2,2-trifluoroethyl)benzonitrile hydrochloride,
KS-00000U6Y,
MFCD24410915,
4-[(1S)-1-AMINO-2,2,2-TRIFLUOROETHYL]BENZONITRILE HYDROCHLORIDE,
AKOS030633032,
DS-19932,
4-[(1S)-1-Amino-2,2,2-trifluoroethyl]benzonitrile HCl,
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| Complexity | 232 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.033g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.622g/mol |
| Monoisotopic Mass | 236.033g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 49.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number