benzyl[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]amine

• ChemBase ID: 248609
• Molecular Formular: C16H16F3N
• Molecular Mass: 279.3001496
• Monoisotopic Mass: 279.12348418
• SMILES: C(C(NCc1ccccc1)c1cc(ccc1)C)(F)(F)F
• Canonical SMILES: Cc1cccc(c1)C(C(F)(F)F)NCc1ccccc1
• InChI: InChI=1S/C16H16F3N/c1-12-6-5-9-14(10-12)15(16(17,18)19)20-11-13-7-3-2-4-8-13/h2-10,15,20H,11H2,1H3
• InChIKey: CNJZKDUVKMICNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]amine
• IUPAC Traditional name: benzyl[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]amine
• Synonyms: benzyl[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]amine

Database IDs

• PubChem SID: 164304519
• PubChem CID: 71758539

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.756953
• LogD (pH = 7.4): 4.7839966
• Log P: 4.7843523
• Molar Refractivity: 74.0801 cm^3
• Polarizability: 27.83349 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.94

Product Information

• Purity: 95%