N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 231621
• Molecular Formular: C11H12ClFN2S
• Molecular Mass: 258.7427832
• Monoisotopic Mass: 258.03937529
• SMILES: C1(=NC(CS1)(C)C)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)NC1=NC(CS1)(C)C
• InChI: InChI=1S/C11H12ClFN2S/c1-11(2)6-16-10(15-11)14-7-3-4-9(13)8(12)5-7/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: TUSRGLUIQAXQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-5H-1,3-thiazol-2-amine
• Synonyms: (3-Chloro-4-fluoro-phenyl)-(4,4-dimethyl-4,5-dihydro-thiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD03976136
• PubChem SID: 164287531
• PubChem CID: 2423958

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4260046
• LogD (pH = 7.4): 3.8254168
• Log P: 3.8339024
• Molar Refractivity: 68.1065 cm^3
• Polarizability: 25.348003 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.937

Product Information

• Purity: 95%