4-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 247630
• Molecular Formular: C16H12ClFN2S
• Molecular Mass: 318.7962832
• Monoisotopic Mass: 318.03937529
• SMILES: n1c(c2c(Cl)cccc2)csc1NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNc1scc(n1)c1ccccc1Cl
• InChI: InChI=1S/C16H12ClFN2S/c17-14-4-2-1-3-13(14)15-10-21-16(20-15)19-9-11-5-7-12(18)8-6-11/h1-8,10H,9H2,(H,19,20)
• InChIKey: VOCANBCVEVWLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-(2-chlorophenyl)-N-(4-fluorobenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06655449
• PubChem SID: 164303540
• PubChem CID: 2560513

CALCULATED PROPERTIES

• Acid pKa: 14.711728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2923737
• LogD (pH = 7.4): 5.2933497
• Log P: 5.293362
• Molar Refractivity: 85.3315 cm^3
• Polarizability: 33.14168 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.194

Product Information

• Purity: 95%