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

• ChemBase ID: 94752
• Molecular Formular: C8H4BrF6N
• Molecular Mass: 308.0184792
• Monoisotopic Mass: 306.94313045
• SMILES: FC(c1cc(cc(c1Br)N)C(F)(F)F)(F)F
• Canonical SMILES: Nc1cc(cc(c1Br)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4BrF6N/c9-6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H,16H2
• InChIKey: JFWWJFXUVIYKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,5-bis(trifluoromethyl)aniline
• IUPAC Traditional name: 2-bromo-3,5-bis(trifluoromethyl)aniline
• Synonyms: 1-Amino-3,5-bis(trifluoromethyl)-2-bromobenzene; 3,5-Bis(trifluoromethyl)-2-bromoaniline 97%; 2-Bromo-3,5-bis(trifluoromethyl)aniline

Database IDs

• CAS Number: 174824-16-9
• MDL Number: MFCD00134419
• PubChem SID: 162081406
• PubChem CID: 4305448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6687357
• LogD (pH = 7.4): 3.6687691
• Log P: 3.6687694
• Molar Refractivity: 50.3286 cm^3
• Polarizability: 17.649303 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-37°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant