benzyl[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amine

• ChemBase ID: 248300
• Molecular Formular: C16H16F3NO
• Molecular Mass: 295.2995496
• Monoisotopic Mass: 295.1183988
• SMILES: C(C(NCc1ccccc1)c1ccc(cc1)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(C(F)(F)F)NCc1ccccc1
• InChI: InChI=1S/C16H16F3NO/c1-21-14-9-7-13(8-10-14)15(16(17,18)19)20-11-12-5-3-2-4-6-12/h2-10,15,20H,11H2,1H3
• InChIKey: VAUFFVTYCYEENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amine
• IUPAC Traditional name: benzyl[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amine
• Synonyms: benzyl[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amine

Database IDs

• PubChem SID: 164304210
• PubChem CID: 25146058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.091395
• LogD (pH = 7.4): 4.1129775
• Log P: 4.11326
• Molar Refractivity: 75.5021 cm^3
• Polarizability: 28.623964 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.36

Product Information

• Purity: 95%