4-bromo-N,N-dimethyl-3-(trifluoromethyl)aniline

• ChemBase ID: 294463
• Molecular Formular: C9H9BrF3N
• Molecular Mass: 268.0736696
• Monoisotopic Mass: 266.98704595
• SMILES: FC(c1cc(N(C)C)ccc1Br)(F)F
• Canonical SMILES: CN(c1ccc(c(c1)C(F)(F)F)Br)C
• InChI: InChI=1S/C9H9BrF3N/c1-14(2)6-3-4-8(10)7(5-6)9(11,12)13/h3-5H,1-2H3
• InChIKey: DBSFECXQLNDZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51332-24-2
• PubChem SID: 180679994
• PubChem CID: 688191

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.722464
• LogD (pH = 7.4): 3.727822
• Log P: 3.7278907
• Molar Refractivity: 54.0831 cm^3
• Polarizability: 19.355246 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%