4-[3-(trifluoromethyl)phenyl]butan-2-amine

• ChemBase ID: 281498
• Molecular Formular: C11H14F3N
• Molecular Mass: 217.2307696
• Monoisotopic Mass: 217.10783411
• SMILES: C(c1cc(CCC(N)C)ccc1)(F)(F)F
• Canonical SMILES: CC(CCc1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C11H14F3N/c1-8(15)5-6-9-3-2-4-10(7-9)11(12,13)14/h2-4,7-8H,5-6,15H2,1H3
• InChIKey: QPVLCHKIGUQAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]butan-2-amine
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]butan-2-amine
• Synonyms: 1-methyl-3-[3-(trifluoromethyl)phenyl]propylamine

Database IDs

• MDL Number: MFCD01694844
• PubChem SID: 180667029
• PubChem CID: 3056799

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.1014113
• LogD (pH = 7.4): 0.4825254
• Log P: 3.1266677
• Molar Refractivity: 54.2799 cm^3
• Polarizability: 20.155872 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.004

Product Information

• Purity: 95%