3-bromo-5-fluoro-4-methylaniline

• ChemBase ID: 180095
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: Nc1cc(c(c(c1)F)C)Br
• Canonical SMILES: Nc1cc(F)c(c(c1)Br)C
• InChI: InChI=1S/C7H7BrFN/c1-4-6(8)2-5(10)3-7(4)9/h2-3H,10H2,1H3
• InChIKey: PYSVBVGSPMLRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoro-4-methylaniline
• IUPAC Traditional name: 3-bromo-5-fluoro-4-methylaniline
• Synonyms: 3-Bromo-5-fluoro-4-methylaniline

Database IDs

• CAS Number: 207110-35-8
• PubChem SID: 164236005
• PubChem CID: 53484256

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5675197
• LogD (pH = 7.4): 2.5691748
• Log P: 2.5691957
• Molar Refractivity: 43.6388 cm^3
• Polarizability: 15.847522 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true