4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine

• ChemBase ID: 262031
• Molecular Formular: C6H7F3N2S
• Molecular Mass: 196.1933896
• Monoisotopic Mass: 196.02820389
• SMILES: c1(nc(cs1)C)NCC(F)(F)F
• Canonical SMILES: FC(CNc1scc(n1)C)(F)F
• InChI: InChI=1S/C6H7F3N2S/c1-4-2-12-5(11-4)10-3-6(7,8)9/h2H,3H2,1H3,(H,10,11)
• InChIKey: YMUOHJORSZWWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11119543
• PubChem SID: 164317941
• PubChem CID: 29268625

CALCULATED PROPERTIES

• Acid pKa: 12.022528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.867258
• LogD (pH = 7.4): 1.8754172
• Log P: 1.8755331
• Molar Refractivity: 40.9751 cm^3
• Polarizability: 14.309628 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.325

Product Information

• Purity: 95%