N-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)aniline

• ChemBase ID: 28789
• Molecular Formular: C14H11ClF3N
• Molecular Mass: 285.6920496
• Monoisotopic Mass: 285.0532117
• SMILES: C(c1cc(NCc2cc(Cl)ccc2)ccc1)(F)(F)F
• Canonical SMILES: Clc1cccc(c1)CNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11ClF3N/c15-12-5-1-3-10(7-12)9-19-13-6-2-4-11(8-13)14(16,17)18/h1-8,19H,9H2
• InChIKey: AVNASSFTMSYTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)aniline
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-(trifluoromethyl)aniline
• Synonyms: N-(3-Chlorobenzyl)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD06408417
• PubChem SID: 160992096
• PubChem CID: 4712308

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.648792
• LogD (pH = 7.4): 4.6523447
• Log P: 4.65239
• Molar Refractivity: 71.6429 cm^3
• Polarizability: 25.812714 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false