5-bromo-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 97810
• Molecular Formular: C8H3BrF3N
• Molecular Mass: 250.0153296
• Monoisotopic Mass: 248.94009576
• SMILES: N#Cc1c(ccc(c1)Br)C(F)(F)F
• Canonical SMILES: N#Cc1cc(Br)ccc1C(F)(F)F
• InChI: InChI=1S/C8H3BrF3N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H
• InChIKey: YXEMPTWEFRLPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 5-bromo-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-Bromo-2-cyanobenzotrifluoride; 5-Bromo-2-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 1208076-28-1
• PubChem SID: 162084353
• PubChem CID: 50998133

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.475943
• LogD (pH = 7.4): 3.475943
• Log P: 3.475943
• Molar Refractivity: 45.3761 cm^3
• Polarizability: 16.521631 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true