2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile

• ChemBase ID: 99371
• Molecular Formular: C13H6BrF2N
• Molecular Mass: 294.0942464
• Monoisotopic Mass: 292.96516764
• SMILES: N#Cc1c(c(ccc1)F)c1c(ccc(c1)Br)F
• Canonical SMILES: N#Cc1cccc(c1c1cc(Br)ccc1F)F
• InChI: InChI=1S/C13H6BrF2N/c14-9-4-5-11(15)10(6-9)13-8(7-17)2-1-3-12(13)16/h1-6H
• InChIKey: MMTSYLQBJKCUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile
• IUPAC Traditional name: 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile
• Synonyms: 5'-Bromo-2',6-difluorobiphenyl-2-carbonitrile

Database IDs

• MDL Number: MFCD09033624
• PubChem SID: 162085639
• PubChem CID: 11483246

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.530724
• LogD (pH = 7.4): 4.530724
• Log P: 4.530724
• Molar Refractivity: 64.9714 cm^3
• Polarizability: 25.244091 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant