3-chloro-5-fluoro-2-methylaniline

• ChemBase ID: 95028
• Molecular Formular: C7H7ClFN
• Molecular Mass: 159.5885832
• Monoisotopic Mass: 159.02510513
• SMILES: Nc1c(c(cc(c1)F)Cl)C
• Canonical SMILES: Fc1cc(N)c(c(c1)Cl)C
• InChI: InChI=1S/C7H7ClFN/c1-4-6(8)2-5(9)3-7(4)10/h2-3H,10H2,1H3
• InChIKey: WAPXWUPJSPGPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-2-methylaniline
• IUPAC Traditional name: 3-chloro-5-fluoro-2-methylaniline
• Synonyms: 2-Amino-6-chloro-4-fluorotoluene

Database IDs

• MDL Number: MFCD03094195
• PubChem SID: 162081679
• PubChem CID: 2737643

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.404229
• LogD (pH = 7.4): 2.4044845
• Log P: 2.4044878
• Molar Refractivity: 40.8208 cm^3
• Polarizability: 14.8185 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant