2-chloro-N-[2-fluoro-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 237783
• Molecular Formular: C10H9ClFN5O
• Molecular Mass: 269.6627632
• Monoisotopic Mass: 269.04796583
• SMILES: n1(nnnc1C)c1cc(NC(=O)CCl)c(cc1)F
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1F)n1nnnc1C
• InChI: InChI=1S/C10H9ClFN5O/c1-6-14-15-16-17(6)7-2-3-8(12)9(4-7)13-10(18)5-11/h2-4H,5H2,1H3,(H,13,18)
• InChIKey: JNLUULJUJJPCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-fluoro-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-fluoro-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• Synonyms: 2-chloro-N-[2-fluoro-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD22375262
• PubChem SID: 164293693
• PubChem CID: 71756006

CALCULATED PROPERTIES

• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.415206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0514902
• LogD (pH = 7.4): 1.0514512
• Log P: 1.051491
• Molar Refractivity: 67.2662 cm^3
• Polarizability: 23.962704 Å^3

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.083

Product Information

• Purity: 95%