1-N-(2-phenylethyl)-4-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 96042
• Molecular Formular: C15H15F3N2
• Molecular Mass: 280.2882096
• Monoisotopic Mass: 280.11873315
• SMILES: FC(c1ccc(c(c1)N)NCCc1ccccc1)(F)F
• Canonical SMILES: Nc1cc(ccc1NCCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2/c16-15(17,18)12-6-7-14(13(19)10-12)20-9-8-11-4-2-1-3-5-11/h1-7,10,20H,8-9,19H2
• InChIKey: YXAWTVXKBSZOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2-phenylethyl)-4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(2-phenylethyl)-4-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: N1-phenethyl-4-(trifluoromethyl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD00207122
• PubChem SID: 162082691
• PubChem CID: 2780885

CALCULATED PROPERTIES

• Log P: 3.5080807
• Molar Refractivity: 76.2935 cm^3
• Polarizability: 26.790483 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4233425
• LogD (pH = 7.4): 3.5069036