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

• ChemBase ID: 266744
• Molecular Formular: C7H4ClF4N
• Molecular Mass: 213.5599728
• Monoisotopic Mass: 212.99683969
• SMILES: c1(C(F)(F)F)c(c(cc(c1)F)Cl)N
• Canonical SMILES: Fc1cc(Cl)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4ClF4N/c8-5-2-3(9)1-4(6(5)13)7(10,11)12/h1-2H,13H2
• InChIKey: RUZIHSFQQGFKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-chloro-4-fluoro-6-(trifluoromethyl)aniline
• Synonyms: 2-chloro-4-fluoro-6-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD16040046
• PubChem SID: 164322654
• PubChem CID: 47002817

CALCULATED PROPERTIES

• Acid pKa: 17.651678
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7689104
• LogD (pH = 7.4): 2.768915
• Log P: 2.768915
• Molar Refractivity: 41.7533 cm^3
• Polarizability: 14.608119 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.276

Product Information

• Purity: 95%