4-chloro-2-fluoro-3-methyl-6-(trifluoromethyl)aniline

• ChemBase ID: 100720
• Molecular Formular: C8H6ClF4N
• Molecular Mass: 227.5865528
• Monoisotopic Mass: 227.01248976
• SMILES: Nc1c(c(c(cc1C(F)(F)F)Cl)C)F
• Canonical SMILES: Cc1c(Cl)cc(c(c1F)N)C(F)(F)F
• InChI: InChI=1S/C8H6ClF4N/c1-3-5(9)2-4(8(11,12)13)7(14)6(3)10/h2H,14H2,1H3
• InChIKey: WCNOEXOBLDSCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-3-methyl-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-chloro-2-fluoro-3-methyl-6-(trifluoromethyl)aniline
• Synonyms: 4-Chloro-2-fluoro-3-methyl-6-(trifluoromethyl)aniline 98%

Database IDs

• MDL Number: MFCD03701045
• PubChem SID: 162086953
• PubChem CID: 40423750

CALCULATED PROPERTIES

• Acid pKa: 15.584629
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2823336
• LogD (pH = 7.4): 3.2823362
• Log P: 3.2823362
• Molar Refractivity: 46.7945 cm^3
• Polarizability: 16.290447 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant