N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline

• ChemBase ID: 72269
• Molecular Formular: C15H13F3N2O3
• Molecular Mass: 326.2705296
• Monoisotopic Mass: 326.08782695
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1NCc1ccc(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1)CNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O3/c1-23-12-5-2-10(3-6-12)9-19-13-7-4-11(15(16,17)18)8-14(13)20(21)22/h2-8,19H,9H2,1H3
• InChIKey: MXXVLZZQGGRYOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
• Synonyms: N-(4-Methoxybenzyl)-2-nitro-4-(trifluoromethyl)aniline

Database IDs

• PubChem SID: 162104090
• PubChem CID: 4763987

CALCULATED PROPERTIES

• Acid pKa: 13.83276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4806585
• LogD (pH = 7.4): 4.4806585
• Log P: 4.4806585
• Molar Refractivity: 80.626 cm^3
• Polarizability: 28.465918 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT