3-amino-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 100157
• Molecular Formular: C3H6F3NO
• Molecular Mass: 129.0810496
• Monoisotopic Mass: 129.04014848
• SMILES: NCC(O)C(F)(F)F
• Canonical SMILES: NCC(C(F)(F)F)O
• InChI: InChI=1S/C3H6F3NO/c4-3(5,6)2(8)1-7/h2,8H,1,7H2
• InChIKey: RISHBQWFBUTROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 3-amino-1,1,1-trifluoropropan-2-ol
• Synonyms: 2-Hydroxy-3,3,3-trifluoropropylamine; 3-Amino-1,1,1-trifluoropropan-2-ol; (2S)-3-amino-1,1,1-trifluoro-2-propanol

Database IDs

• CAS Number: 160706-71-8; 431-38-9
• MDL Number: MFCD02082679
• PubChem SID: 162086292
• PubChem CID: 418965

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

• Melting Point: 122 - 124 °C; 99°C
• Flash Point: >110°C
• Hydrophobicity(logP): -0.227

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: >95%; 95%