4,4-dimethyl-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 233415
• Molecular Formular: C12H13F3N2S
• Molecular Mass: 274.3052296
• Monoisotopic Mass: 274.07515409
• SMILES: C1(=NC(CS1)(C)C)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC1(C)CSC(=N1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2S/c1-11(2)7-18-10(17-11)16-9-5-3-4-8(6-9)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: CIZBLFDLXGYQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: 4,4-dimethyl-N-[3-(trifluoromethyl)phenyl]-5H-1,3-thiazol-2-amine
• Synonyms: 4,4-dimethyl-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD03956511
• PubChem SID: 164289325
• PubChem CID: 2389218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5977683
• LogD (pH = 7.4): 3.9577599
• Log P: 3.9650042
• Molar Refractivity: 69.059 cm^3
• Polarizability: 24.826492 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.964

Product Information

• Purity: 95%