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

• ChemBase ID: 252138
• Molecular Formular: C10H9ClF2N2
• Molecular Mass: 230.6416664
• Monoisotopic Mass: 230.04223242
• SMILES: n1(c(nc2c1cccc2)C(Cl)C)C(F)F
• Canonical SMILES: CC(c1nc2c(n1C(F)F)cccc2)Cl
• InChI: InChI=1S/C10H9ClF2N2/c1-6(11)9-14-7-4-2-3-5-8(7)15(9)10(12)13/h2-6,10H,1H3
• InChIKey: QHFAIRLCPGNDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08239606
• PubChem SID: 164308048
• PubChem CID: 16227102

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.614175
• LogD (pH = 7.4): 3.6387873
• Log P: 3.639111
• Molar Refractivity: 53.5619 cm^3
• Polarizability: 21.440098 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.968

Product Information

• Purity: 95%