3,3-difluoropyrrolidine

• ChemBase ID: 804573
• Molecular Formular: C4H7F2N
• Molecular Mass: 107.1018864
• Monoisotopic Mass: 107.05465567
• SMILES: N1CC(CC1)(F)F
• Canonical SMILES: FC1(F)CNCC1
• InChI: InChI=1S/C4H7F2N/c5-4(6)1-2-7-3-4/h7H,1-3H2
• InChIKey: KVTUSMPNLUCCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoropyrrolidine
• IUPAC Traditional name: 3,3-difluoropyrrolidine
• Synonyms: 3,3-DIFLUORO-PYRROLIDINE

Database IDs

• CAS Number: 316131-01-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6173587
• LogD (pH = 7.4): 0.0862587
• Log P: 0.6065424
• Molar Refractivity: 21.8442 cm^3
• Polarizability: 8.496011 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%