3-(trifluoromethyl)pyrrolidine

• ChemBase ID: 97873
• Molecular Formular: C5H8F3N
• Molecular Mass: 139.1189296
• Monoisotopic Mass: 139.06088392
• SMILES: N1CCC(C1)C(F)(F)F
• Canonical SMILES: FC(C1CNCC1)(F)F
• InChI: InChI=1S/C5H8F3N/c6-5(7,8)4-1-2-9-3-4/h4,9H,1-3H2
• InChIKey: HCWXUWGQMOEJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyrrolidine
• IUPAC Traditional name: 3-(trifluoromethyl)pyrrolidine
• Synonyms: 3-(Trifluoromethyl)pyrrolidine

Database IDs

• CAS Number: 644970-41-2
• MDL Number: MFCD03840112
• PubChem SID: 162084392
• PubChem CID: 5152159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.551139
• LogD (pH = 7.4): -1.8706502
• Log P: 0.7964027
• Molar Refractivity: 27.4869 cm^3
• Polarizability: 10.227471 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.669

Safety Information

• Storage Warning: Flammable/Harmful

Product Information

• Purity: 95%; 98%