3-(dimethylamino)-1,1,1-trifluoropropan-2-ol

• ChemBase ID: 248811
• Molecular Formular: C5H10F3NO
• Molecular Mass: 157.1342096
• Monoisotopic Mass: 157.07144861
• SMILES: C(C(CN(C)C)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CN(C)C
• InChI: InChI=1S/C5H10F3NO/c1-9(2)3-4(10)5(6,7)8/h4,10H,3H2,1-2H3
• InChIKey: GXHSCUOHGRZZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 3-(dimethylamino)-1,1,1-trifluoropropan-2-ol
• Synonyms: 3-(dimethylamino)-1,1,1-trifluoropropan-2-ol

Database IDs

• MDL Number: MFCD19602504
• PubChem SID: 164304721
• PubChem CID: 20721301

CALCULATED PROPERTIES

• Acid pKa: 11.056725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.458615
• LogD (pH = 7.4): 0.16989629
• Log P: 0.5149308
• Molar Refractivity: 31.4007 cm^3
• Polarizability: 11.63884 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.526

Product Information

• Purity: 95%