2,2-difluoro-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazole

• ChemBase ID: 93345
• Molecular Formular: C9H10F2N2
• Molecular Mass: 184.1859064
• Monoisotopic Mass: 184.08120477
• SMILES: N1(c2c(cccc2)N(C1(F)F)C)C
• Canonical SMILES: CN1c2ccccc2N(C1(F)F)C
• InChI: InChI=1S/C9H10F2N2/c1-12-7-5-3-4-6-8(7)13(2)9(12,10)11/h3-6H,1-2H3
• InChIKey: FRUCITGQYAGWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2,2-difluoro-1,3-dimethyl-1,3-benzodiazole
• Synonyms: 2,2-Difluoro-1,3-dimethylbenzimidazolidine

Database IDs

• MDL Number: MFCD03788481
• PubChem SID: 162080030
• PubChem CID: 2779119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.520654
• LogD (pH = 7.4): 3.520654
• Log P: 3.520654
• Molar Refractivity: 45.8256 cm^3
• Polarizability: 16.88372 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant