1-(difluoromethyl)-2-[(difluoromethyl)sulfanyl]-1H-1,3-benzodiazole

• ChemBase ID: 281725
• Molecular Formular: C9H6F4N2S
• Molecular Mass: 250.2159528
• Monoisotopic Mass: 250.01878208
• SMILES: c1(n(c2c(n1)cccc2)C(F)F)SC(F)F
• Canonical SMILES: FC(Sc1nc2c(n1C(F)F)cccc2)F
• InChI: InChI=1S/C9H6F4N2S/c10-7(11)15-6-4-2-1-3-5(6)14-9(15)16-8(12)13/h1-4,7-8H
• InChIKey: NHBXPXYRTCDIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-2-[(difluoromethyl)sulfanyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(difluoromethyl)-2-[(difluoromethyl)sulfanyl]-1,3-benzodiazole
• Synonyms: 1-(difluoromethyl)-2-[(difluoromethyl)sulfanyl]-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD02656302
• PubChem SID: 180667256
• PubChem CID: 706758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7804503
• LogD (pH = 7.4): 4.7819405
• Log P: 4.7819595
• Molar Refractivity: 52.2841 cm^3
• Polarizability: 20.469183 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.468

Product Information

• Purity: 95%