2,5-bis(trifluoromethyl)pyrrolidine

• ChemBase ID: 281941
• Molecular Formular: C6H7F6N
• Molecular Mass: 207.1168992
• Monoisotopic Mass: 207.04826855
• SMILES: N1C(C(F)(F)F)CCC1C(F)(F)F
• Canonical SMILES: FC(C1CCC(N1)C(F)(F)F)(F)F
• InChI: InChI=1S/C6H7F6N/c7-5(8,9)3-1-2-4(13-3)6(10,11)12/h3-4,13H,1-2H2
• InChIKey: FZRPBFXDCLGOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(trifluoromethyl)pyrrolidine
• IUPAC Traditional name: 2,5-bis(trifluoromethyl)pyrrolidine
• Synonyms: 2,5-bis(trifluoromethyl)pyrrolidine

Database IDs

• MDL Number: MFCD16547763
• PubChem SID: 180667472
• PubChem CID: 47003600

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2425876
• LogD (pH = 7.4): 2.2426448
• Log P: 2.2426455
• Molar Refractivity: 32.475 cm^3
• Polarizability: 12.049276 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%