1,1,1-trifluoro-3-(methylamino)propan-2-ol

• ChemBase ID: 246482
• Molecular Formular: C4H8F3NO
• Molecular Mass: 143.1076296
• Monoisotopic Mass: 143.05579854
• SMILES: C(C(O)CNC)(F)(F)F
• Canonical SMILES: CNCC(C(F)(F)F)O
• InChI: InChI=1S/C4H8F3NO/c1-8-2-3(9)4(5,6)7/h3,8-9H,2H2,1H3
• InChIKey: KUWNPQGEOONMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-(methylamino)propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-(methylamino)propan-2-ol
• Synonyms: 1,1,1-trifluoro-3-(methylamino)propan-2-ol

Database IDs

• MDL Number: MFCD19602690
• PubChem SID: 164302392
• PubChem CID: 22367232

CALCULATED PROPERTIES

• Acid pKa: 11.111225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.819585
• LogD (pH = 7.4): -1.2456754
• Log P: 0.13188282
• Molar Refractivity: 26.106 cm^3
• Polarizability: 9.887228 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.068

Product Information

• Purity: 95%