5-(chloromethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

• ChemBase ID: 254816
• Molecular Formular: C11H9ClFN3OS
• Molecular Mass: 285.7250632
• Monoisotopic Mass: 285.01388882
• SMILES: c1(nnc(s1)CCl)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: ClCc1nnc(s1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C11H9ClFN3OS/c12-5-9-15-16-11(18-9)10(17)14-6-7-1-3-8(13)4-2-7/h1-4H,5-6H2,(H,14,17)
• InChIKey: ASEUMBOTPMBLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• IUPAC Traditional name: 5-(chloromethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• Synonyms: 5-(chloromethyl)-N-(4-fluorobenzyl)-1,3,4-thiadiazole-2-carboxamide

Database IDs

• MDL Number: MFCD09863386
• PubChem SID: 164310726
• PubChem CID: 28818958

CALCULATED PROPERTIES

• Acid pKa: 11.002093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7277355
• LogD (pH = 7.4): 1.7276406
• Log P: 1.7277367
• Molar Refractivity: 68.8644 cm^3
• Polarizability: 25.071644 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%