3-(difluoromethyl)pyrrolidin-3-ol

• ChemBase ID: 242044
• Molecular Formular: C5H9F2NO
• Molecular Mass: 137.1278664
• Monoisotopic Mass: 137.06522035
• SMILES: OC1(CCNC1)C(F)F
• Canonical SMILES: FC(C1(O)CNCC1)F
• InChI: InChI=1S/C5H9F2NO/c6-4(7)5(9)1-2-8-3-5/h4,8-9H,1-3H2
• InChIKey: GPBFMCNKIWWMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-(difluoromethyl)pyrrolidin-3-ol
• Synonyms: 3-(difluoromethyl)pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD22421913
• PubChem SID: 164297954
• PubChem CID: 71756932

CALCULATED PROPERTIES

• Acid pKa: 12.165295
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7592874
• LogD (pH = 7.4): -2.9973426
• Log P: -0.54467416
• Molar Refractivity: 28.0023 cm^3
• Polarizability: 11.010506 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.362

Product Information

• Purity: 95%