1-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 72270
• Molecular Formular: C15H15F3N2O
• Molecular Mass: 296.2876096
• Monoisotopic Mass: 296.11364777
• SMILES: C(c1cc(c(NCc2ccc(cc2)OC)cc1)N)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)CNc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O/c1-21-12-5-2-10(3-6-12)9-20-14-7-4-11(8-13(14)19)15(16,17)18/h2-8,20H,9,19H2,1H3
• InChIKey: RVIJENAVOXRMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: N~1~-(4-methoxybenzyl)-4-(trifluoromethyl)-benzene-1,2-diamine

Database IDs

• PubChem SID: 162104091
• PubChem CID: 28903355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0500562
• LogD (pH = 7.4): 3.0615993
• Log P: 3.0617483
• Molar Refractivity: 78.0017 cm^3
• Polarizability: 27.590689 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT