1-ethyl-5-fluoro-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 6855
• Molecular Formular: C10H11FN2
• Molecular Mass: 178.2061432
• Monoisotopic Mass: 178.09062658
• SMILES: c1(ccc2c(c1)nc(n2CC)C)F
• Canonical SMILES: CCn1c(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C10H11FN2/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13/h4-6H,3H2,1-2H3
• InChIKey: GNLDCZPLWNLTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-fluoro-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-5-fluoro-2-methyl-1,3-benzodiazole
• Synonyms: 1-Ethyl-5-fluoro-2-methylbenzimidazole; 1-Ethyl-5-fluoro-2-methylbenzimidazole 97%

Database IDs

• CAS Number: 708-34-9
• MDL Number: MFCD00616944
• PubChem SID: 160970162
• PubChem CID: 2774377

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4106815
• LogD (pH = 7.4): 2.0810165
• Log P: 2.1057546
• Molar Refractivity: 49.2709 cm^3
• Polarizability: 19.65423 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false