(2S)-1,1,1-trifluoropropan-2-amine hydrochloride

• ChemBase ID: 93504
• Molecular Formular: C3H7ClF3N
• Molecular Mass: 149.5425896
• Monoisotopic Mass: 149.02191157
• SMILES: N[C@H](C(F)(F)F)C.Cl
• Canonical SMILES: C[C@@H](C(F)(F)F)N.Cl
• InChI: InChI=1S/C3H6F3N.ClH/c1-2(7)3(4,5)6;/h2H,7H2,1H3;1H/t2-;/m0./s1
• InChIKey: VLVCERQEOKPRTG-DKWTVANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,1,1-trifluoropropan-2-amine hydrochloride
• IUPAC Traditional name: (2S)-1,1,1-trifluoropropan-2-amine hydrochloride
• Synonyms: (S)-2-Amino-1,1,1-trifluoropropane hydrochloride; (S)-1,1,1-trifluoropropan-2-amine hydrochloride; (R)-2-Amino-1,1,1-trifluoropropane hydrochloride

Database IDs

• CAS Number: 177469-12-4; 125353-44-8
• MDL Number: MFCD07779095; MFCD07779094
• PubChem SID: 162080189
• PubChem CID: 13093919

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46884844
• LogD (pH = 7.4): 0.7413482
• Log P: 0.7462124
• Molar Refractivity: 19.7877 cm^3
• Polarizability: 7.391145 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98% ee