4-bromo-3,5-bis(trifluoromethyl)aniline

• ChemBase ID: 180093
• Molecular Formular: C8H4BrF6N
• Molecular Mass: 308.0184792
• Monoisotopic Mass: 306.94313045
• SMILES: Nc1cc(c(c(c1)C(F)(F)F)Br)C(F)(F)F
• Canonical SMILES: Nc1cc(c(c(c1)C(F)(F)F)Br)C(F)(F)F
• InChI: InChI=1S/C8H4BrF6N/c9-6-4(7(10,11)12)1-3(16)2-5(6)8(13,14)15/h1-2H,16H2
• InChIKey: ZMVAVUAHKPGYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-bis(trifluoromethyl)aniline
• IUPAC Traditional name: 4-bromo-3,5-bis(trifluoromethyl)aniline
• Synonyms: 4-Bromo-3,5-bis(trifluoromethyl)aniline

Database IDs

• CAS Number: 268733-18-2
• PubChem SID: 164236003
• PubChem CID: 7018041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6686256
• LogD (pH = 7.4): 3.6687677
• Log P: 3.6687694
• Molar Refractivity: 50.3286 cm^3
• Polarizability: 17.646637 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%