(3S)-3-(trifluoromethyl)pyrrolidine

• ChemBase ID: 800653
• Molecular Formular: C5H8F3N
• Molecular Mass: 139.1189296
• Monoisotopic Mass: 139.06088392
• SMILES: N1C[C@H](CC1)C(F)(F)F
• Canonical SMILES: FC([C@@H]1CNCC1)(F)F
• InChI: InChI=1S/C5H8F3N/c6-5(7,8)4-1-2-9-3-4/h4,9H,1-3H2/t4-/m0/s1
• InChIKey: HCWXUWGQMOEJJJ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(trifluoromethyl)pyrrolidine
• IUPAC Traditional name: (3S)-3-(trifluoromethyl)pyrrolidine
• Synonyms: (3S)-3-(TRIFLUOROMETHYL)PYRROLIDINE

Database IDs

• CAS Number: 918831-12-6

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

Product Information

• Purity: 98%