1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-amine

• ChemBase ID: 274938
• Molecular Formular: C12H15F3N2
• Molecular Mass: 244.2561096
• Monoisotopic Mass: 244.11873315
• SMILES: C(c1ccc(CN2CC(CC2)N)cc1)(F)(F)F
• Canonical SMILES: NC1CCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2/c13-12(14,15)10-3-1-9(2-4-10)7-17-6-5-11(16)8-17/h1-4,11H,5-8,16H2
• InChIKey: QPMFCOOSBGLJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-amine
• Synonyms: 1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD09026530
• PubChem SID: 164330848
• PubChem CID: 16244577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1491773
• LogD (pH = 7.4): -0.30361277
• Log P: 1.9437091
• Molar Refractivity: 61.0908 cm^3
• Polarizability: 22.867281 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%