3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine

• ChemBase ID: 117121
• Molecular Formular: C12H14F3N
• Molecular Mass: 229.2414696
• Monoisotopic Mass: 229.10783411
• SMILES: C(c1ccc(CC2CNCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CC1CNCC1)(F)F
• InChI: InChI=1S/C12H14F3N/c13-12(14,15)11-3-1-9(2-4-11)7-10-5-6-16-8-10/h1-4,10,16H,5-8H2
• InChIKey: WPPDXXSXLYSCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine
• IUPAC Traditional name: 3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine
• Synonyms: 3-[4-(trifluoromethyl)benzyl]pyrrolidine oxalate

Database IDs

• MDL Number: MFCD04117741
• PubChem SID: 162102487
• PubChem CID: 3300416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.20623444
• LogD (pH = 7.4): -0.091720216
• Log P: 3.034113
• Molar Refractivity: 57.3757 cm^3
• Polarizability: 21.271229 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.08676

Product Information

• Purity: 95+%
• Salt Data: (COOH)2