(2S)-3-amino-1,1,1-trifluoropropan-2-ol hydrochloride

• ChemBase ID: 267950
• Molecular Formular: C3H7ClF3NO
• Molecular Mass: 165.5419896
• Monoisotopic Mass: 165.01682619
• SMILES: C([C@@H](O)CN)(F)(F)F.Cl
• Canonical SMILES: NC[C@@H](C(F)(F)F)O.Cl
• InChI: InChI=1S/C3H6F3NO.ClH/c4-3(5,6)2(8)1-7;/h2,8H,1,7H2;1H/t2-;/m0./s1
• InChIKey: DHSCPPZGIAEZHF-DKWTVANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-1,1,1-trifluoropropan-2-ol hydrochloride
• IUPAC Traditional name: (2S)-3-amino-1,1,1-trifluoropropan-2-ol hydrochloride
• Synonyms: (2S)-3-amino-1,1,1-trifluoropropan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD16547686
• PubChem SID: 164323860
• PubChem CID: 47003173

CALCULATED PROPERTIES

• Acid pKa: 11.221954
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.266696
• LogD (pH = 7.4): -2.1860847
• Log P: -0.30069757
• Molar Refractivity: 21.3314 cm^3
• Polarizability: 8.1587515 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.372

Product Information

• Purity: 95%