1-(difluoromethyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 243035
• Molecular Formular: C9H8F2N2
• Molecular Mass: 182.1700264
• Monoisotopic Mass: 182.06555471
• SMILES: n1(c(nc2c1cccc2)C)C(F)F
• Canonical SMILES: FC(n1c(C)nc2c1cccc2)F
• InChI: InChI=1S/C9H8F2N2/c1-6-12-7-4-2-3-5-8(7)13(6)9(10)11/h2-5,9H,1H3
• InChIKey: AJRUWLNEYCWDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(difluoromethyl)-2-methyl-1,3-benzodiazole
• Synonyms: 1-(difluoromethyl)-2-methyl-1H-benzimidazole

Database IDs

• CAS Number: 84941-16-2
• MDL Number: MFCD01831033
• PubChem SID: 164298945
• PubChem CID: 722124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1547644
• LogD (pH = 7.4): 2.5250573
• Log P: 2.533003
• Molar Refractivity: 44.3148 cm^3
• Polarizability: 17.650354 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%