N-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 245075
• Molecular Formular: C9H6ClFN2S
• Molecular Mass: 228.6737432
• Monoisotopic Mass: 227.9924251
• SMILES: c1(nccs1)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)Nc1nccs1
• InChI: InChI=1S/C9H6ClFN2S/c10-7-5-6(1-2-8(7)11)13-9-12-3-4-14-9/h1-5H,(H,12,13)
• InChIKey: HEIYYWSTGMJUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-amine
• Synonyms: N-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11189064
• PubChem SID: 164300985
• PubChem CID: 28938475

CALCULATED PROPERTIES

• Acid pKa: 13.130778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4992952
• LogD (pH = 7.4): 3.5029137
• Log P: 3.502961
• Molar Refractivity: 54.2471 cm^3
• Polarizability: 20.500559 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.944

Product Information

• Purity: 95%