4-bromo-2-fluoro-5-(trifluoromethyl)aniline

• ChemBase ID: 286834
• Molecular Formular: C7H4BrF4N
• Molecular Mass: 258.0109728
• Monoisotopic Mass: 256.94632401
• SMILES: Nc1cc(C(F)(F)F)c(Br)cc1F
• Canonical SMILES: Fc1cc(Br)c(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H4BrF4N/c8-4-2-5(9)6(13)1-3(4)7(10,11)12/h1-2H,13H2
• InChIKey: UYVDMCXPDGRLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-bromo-2-fluoro-5-(trifluoromethyl)aniline
• Synonyms: 4-Bromo-2-fluoro-5-(trifluoromethyl)aniline

Database IDs

• CAS Number: 104460-70-0
• MDL Number: MFCD04973757
• PubChem SID: 180672365
• PubChem CID: 7018046

CALCULATED PROPERTIES

• Acid pKa: 18.114948
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.933608
• LogD (pH = 7.4): 2.9336226
• Log P: 2.9336228
• Molar Refractivity: 44.5713 cm^3
• Polarizability: 15.822093 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%