(propan-2-yl)({[4-(trifluoromethyl)phenyl]methyl})amine

• ChemBase ID: 255555
• Molecular Formular: C11H14F3N
• Molecular Mass: 217.2307696
• Monoisotopic Mass: 217.10783411
• SMILES: C(c1ccc(CNC(C)C)cc1)(F)(F)F
• Canonical SMILES: CC(NCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C11H14F3N/c1-8(2)15-7-9-3-5-10(6-4-9)11(12,13)14/h3-6,8,15H,7H2,1-2H3
• InChIKey: WPZZZIHJKLUFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)({[4-(trifluoromethyl)phenyl]methyl})amine
• IUPAC Traditional name: isopropyl({[4-(trifluoromethyl)phenyl]methyl})amine
• Synonyms: propan-2-yl({[4-(trifluoromethyl)phenyl]methyl})amine

Database IDs

• MDL Number: MFCD08060648
• PubChem SID: 164311465
• PubChem CID: 19826566

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.01557434
• LogD (pH = 7.4): 0.9117598
• Log P: 3.182826
• Molar Refractivity: 54.4471 cm^3
• Polarizability: 20.223917 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.231

Product Information

• Purity: 95%