4,6-difluoro-1H-1,3-benzodiazole

• ChemBase ID: 99535
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: n1c[nH]c2cc(cc(c12)F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)[nH]cn2
• InChI: InChI=1S/C7H4F2N2/c8-4-1-5(9)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)
• InChIKey: WJXRBDCSUGXMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,6-difluoro-1H-1,3-benzodiazole
• Synonyms: 4,6-Difluorobenzimidazole

Database IDs

• MDL Number: MFCD03425145
• PubChem SID: 162085798
• PubChem CID: 237870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4969721
• LogD (pH = 7.4): 1.544241
• Log P: 1.5449079
• Molar Refractivity: 35.4013 cm^3
• Polarizability: 14.018364 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.694366

PROPERTIES

Safety Information

• Storage Warning: Irritant