3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine

• ChemBase ID: 241515
• Molecular Formular: C12H14F3N
• Molecular Mass: 229.2414696
• Monoisotopic Mass: 229.10783411
• SMILES: C(c1ccc(C2NCCC2C)cc1)(F)(F)F
• Canonical SMILES: CC1CCNC1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N/c1-8-6-7-16-11(8)9-2-4-10(5-3-9)12(13,14)15/h2-5,8,11,16H,6-7H2,1H3
• InChIKey: SZKSMGYUQBSYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine
• IUPAC Traditional name: 3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine
• Synonyms: 3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine

Database IDs

• MDL Number: MFCD05189877
• PubChem SID: 164297425
• PubChem CID: 3540131

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.003033759
• LogD (pH = 7.4): 0.28422046
• Log P: 3.2399805
• Molar Refractivity: 56.9625 cm^3
• Polarizability: 21.339142 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.336

Product Information

• Purity: 95%