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

• ChemBase ID: 93152
• Molecular Formular: C8H4BrF6N
• Molecular Mass: 308.0184792
• Monoisotopic Mass: 306.94313045
• SMILES: Nc1c(cc(c(c1)C(F)(F)F)C(F)(F)F)Br
• Canonical SMILES: Nc1cc(c(cc1Br)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4BrF6N/c9-5-1-3(7(10,11)12)4(2-6(5)16)8(13,14)15/h1-2H,16H2
• InChIKey: GDBFBFPCVDCVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-bis(trifluoromethyl)aniline
• IUPAC Traditional name: 2-bromo-4,5-bis(trifluoromethyl)aniline
• Synonyms: 1-Amino-4,5-bis(trifluoromethyl)-2-bromobenzene; 4,5-Bis(trifluoromethyl)-2-bromoaniline

Database IDs

• CAS Number: 230295-15-5
• MDL Number: MFCD00729098
• PubChem SID: 162079837
• PubChem CID: 2736138

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6686924
• LogD (pH = 7.4): 3.6687684
• Log P: 3.6687694
• Molar Refractivity: 50.3286 cm^3
• Polarizability: 17.647999 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Boiling Point: 117-118°C/12mm

Safety Information

• Storage Warning: Harmful