3,3,4,4-tetrafluoropyrrolidine hydrochloride

• ChemBase ID: 796874
• Molecular Formular: C4H6ClF4N
• Molecular Mass: 179.5437528
• Monoisotopic Mass: 179.01248976
• SMILES: Cl.N1CC(C(C1)(F)F)(F)F
• Canonical SMILES: FC1(F)CNCC1(F)F.Cl
• InChI: InChI=1S/C4H5F4N.ClH/c5-3(6)1-9-2-4(3,7)8;/h9H,1-2H2;1H
• InChIKey: KPTMFLKIYHWQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4-tetrafluoropyrrolidine hydrochloride
• IUPAC Traditional name: 3,3,4,4-tetrafluoropyrrolidine hydrochloride
• Synonyms: 3,3,4,4-Tetrafluoropyrrolidine hydrochloride

Database IDs

• CAS Number: 1841-00-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0052797
• LogD (pH = 7.4): 1.0364695
• Log P: 1.036882
• Molar Refractivity: 22.0604 cm^3
• Polarizability: 8.510228 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%