[2-(4-methylphenyl)ethyl](2,2,2-trifluoroethyl)amine

• ChemBase ID: 283397
• Molecular Formular: C11H14F3N
• Molecular Mass: 217.2307696
• Monoisotopic Mass: 217.10783411
• SMILES: C(F)(F)(F)CNCCc1ccc(cc1)C
• Canonical SMILES: FC(CNCCc1ccc(cc1)C)(F)F
• InChI: InChI=1S/C11H14F3N/c1-9-2-4-10(5-3-9)6-7-15-8-11(12,13)14/h2-5,15H,6-8H2,1H3
• InChIKey: HIDGBAQVRDBCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methylphenyl)ethyl](2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: [2-(4-methylphenyl)ethyl](2,2,2-trifluoroethyl)amine
• Synonyms: [2-(4-methylphenyl)ethyl](2,2,2-trifluoroethyl)amine

Database IDs

• MDL Number: MFCD12776022
• PubChem SID: 180668928
• PubChem CID: 49757404

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1095343
• LogD (pH = 7.4): 3.2859883
• Log P: 3.2887735
• Molar Refractivity: 54.5523 cm^3
• Polarizability: 20.099487 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.871

Product Information

• Purity: 95%