2-(chloromethyl)-1-ethyl-4-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 270135
• Molecular Formular: C10H10ClFN2
• Molecular Mass: 212.6512032
• Monoisotopic Mass: 212.05165423
• SMILES: n1c2c(n(c1CCl)CC)cccc2F
• Canonical SMILES: ClCc1nc2c(n1CC)cccc2F
• InChI: InChI=1S/C10H10ClFN2/c1-2-14-8-5-3-4-7(12)10(8)13-9(14)6-11/h3-5H,2,6H2,1H3
• InChIKey: CWAWHVSUOVPSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-ethyl-4-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-1-ethyl-4-fluoro-1,3-benzodiazole
• Synonyms: 2-(chloromethyl)-1-ethyl-4-fluoro-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD12149781
• PubChem SID: 164326045
• PubChem CID: 50987959

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6378381
• LogD (pH = 7.4): 2.6430318
• Log P: 2.6430986
• Molar Refractivity: 54.0241 cm^3
• Polarizability: 21.570099 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.841

Product Information

• Purity: 95%