4-(diethylamino)-1,1,1-trifluorobutan-2-ol

• ChemBase ID: 95795
• Molecular Formular: C8H16F3NO
• Molecular Mass: 199.2139496
• Monoisotopic Mass: 199.1183988
• SMILES: FC(C(CCN(CC)CC)O)(F)F
• Canonical SMILES: CCN(CCC(C(F)(F)F)O)CC
• InChI: InChI=1S/C8H16F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h7,13H,3-6H2,1-2H3
• InChIKey: FHMIBRINIPRTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)-1,1,1-trifluorobutan-2-ol
• IUPAC Traditional name: 4-(diethylamino)-1,1,1-trifluorobutan-2-ol
• Synonyms: 4-(diethylamino)-1,1,1-trifluorobutan-2-ol

Database IDs

• MDL Number: MFCD00115109
• PubChem SID: 162082444
• PubChem CID: 2780408

CALCULATED PROPERTIES

• Acid pKa: 11.3790245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.129978
• LogD (pH = 7.4): -0.9668984
• Log P: 1.1107796
• Molar Refractivity: 45.7633 cm^3
• Polarizability: 16.980087 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true