3,3,4,4-tetrafluoropyrrolidine

• ChemBase ID: 282036
• Molecular Formular: C4H5F4N
• Molecular Mass: 143.0828128
• Monoisotopic Mass: 143.03581205
• SMILES: C1(C(F)(F)CNC1)(F)F
• Canonical SMILES: FC1(F)CNCC1(F)F
• InChI: InChI=1S/C4H5F4N/c5-3(6)1-9-2-4(3,7)8/h9H,1-2H2
• InChIKey: AJTIPWWYVBZBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990694
• PubChem SID: 180667567
• PubChem CID: 9939135

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

Physical Property

• Hydrophobicity(logP): 1.788

Product Information

• Purity: 95%