benzyl[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amine

• ChemBase ID: 248301
• Molecular Formular: C15H12F5N
• Molecular Mass: 301.254496
• Monoisotopic Mass: 301.08899049
• SMILES: c1(C(C(F)(F)F)NCc2ccccc2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1C(C(F)(F)F)NCc1ccccc1)F
• InChI: InChI=1S/C15H12F5N/c16-11-7-4-8-12(17)13(11)14(15(18,19)20)21-9-10-5-2-1-3-6-10/h1-8,14,21H,9H2
• InChIKey: FKPQJKKMTPXEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amine
• IUPAC Traditional name: benzyl[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amine
• Synonyms: benzyl[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amine

Database IDs

• PubChem SID: 164304211
• PubChem CID: 71758440

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.55431
• LogD (pH = 7.4): 4.556309
• Log P: 4.556335
• Molar Refractivity: 69.4717 cm^3
• Polarizability: 25.651917 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.727

Product Information

• Purity: 95%