2-chloro-N-[5-(5-cyclopropyl-1H-1,2,3,4-tetrazol-1-yl)-2-fluorophenyl]acetamide

• ChemBase ID: 237781
• Molecular Formular: C12H11ClFN5O
• Molecular Mass: 295.7000432
• Monoisotopic Mass: 295.0636159
• SMILES: n1(c(nnn1)C1CC1)c1cc(NC(=O)CCl)c(cc1)F
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1F)n1nnnc1C1CC1
• InChI: InChI=1S/C12H11ClFN5O/c13-6-11(20)15-10-5-8(3-4-9(10)14)19-12(7-1-2-7)16-17-18-19/h3-5,7H,1-2,6H2,(H,15,20)
• InChIKey: RBWISFJESDNPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375261
• PubChem SID: 164293691
• PubChem CID: 71756005

CALCULATED PROPERTIES

• Acid pKa: 11.41504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8312865
• LogD (pH = 7.4): 1.8312473
• Log P: 1.8312873
• Molar Refractivity: 74.6654 cm^3
• Polarizability: 26.894007 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%