6,7-difluoro-1-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 291065
• Molecular Formular: C10H10F2N2
• Molecular Mass: 196.1966064
• Monoisotopic Mass: 196.08120477
• SMILES: CC(n1cnc2ccc(F)c(F)c12)C
• Canonical SMILES: Fc1ccc2c(c1F)n(cn2)C(C)C
• InChI: InChI=1S/C10H10F2N2/c1-6(2)14-5-13-8-4-3-7(11)9(12)10(8)14/h3-6H,1-2H3
• InChIKey: DHZCGWZHWVIVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-difluoro-1-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 6,7-difluoro-1-isopropyl-1,3-benzodiazole
• Synonyms: 6,7-Difluoro-1-isopropyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1330750-46-3
• PubChem SID: 180676596
• PubChem CID: 54758764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0699208
• LogD (pH = 7.4): 2.5279214
• Log P: 2.541967
• Molar Refractivity: 49.4654 cm^3
• Polarizability: 19.420195 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%