3-bromo-4-(trifluoromethyl)aniline

• ChemBase ID: 288942
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: Nc1ccc(C(F)(F)F)c(Br)c1
• Canonical SMILES: Nc1ccc(c(c1)Br)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2
• InChIKey: VMERAUXEEDONDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172215-91-7
• PubChem SID: 180674473
• PubChem CID: 18614802

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.789742
• LogD (pH = 7.4): 2.7909062
• Log P: 2.790921
• Molar Refractivity: 44.3549 cm^3
• Polarizability: 15.835823 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1

PROPERTIES

Product Information

• Purity: 95+%