2-(chloromethyl)-1-(4-fluorophenyl)-5-nitro-1H-1,3-benzodiazole

• ChemBase ID: 252880
• Molecular Formular: C14H9ClFN3O2
• Molecular Mass: 305.6915632
• Monoisotopic Mass: 305.03673244
• SMILES: c1(n(c2c(n1)cc([N+](=O)[O-])cc2)c1ccc(cc1)F)CCl
• Canonical SMILES: ClCc1nc2c(n1c1ccc(cc1)F)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C14H9ClFN3O2/c15-8-14-17-12-7-11(19(20)21)5-6-13(12)18(14)10-3-1-9(16)2-4-10/h1-7H,8H2
• InChIKey: DRRCAPFWHPHTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-(4-fluorophenyl)-5-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-1-(4-fluorophenyl)-5-nitro-1,3-benzodiazole
• Synonyms: 2-(chloromethyl)-1-(4-fluorophenyl)-5-nitro-1H-benzimidazole

Database IDs

• MDL Number: MFCD08691205
• PubChem SID: 164308790
• PubChem CID: 16227483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7203124
• LogD (pH = 7.4): 3.7215838
• Log P: 3.7216
• Molar Refractivity: 86.6971 cm^3
• Polarizability: 30.117907 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.003

Product Information

• Purity: 95%