4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 98458
• Molecular Formular: C10H7F3N2OS
• Molecular Mass: 260.2355896
• Monoisotopic Mass: 260.02311851
• SMILES: n1c(scc1c1ccc(cc1)OC(F)(F)F)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H7F3N2OS/c11-10(12,13)16-7-3-1-6(2-4-7)8-5-17-9(14)15-8/h1-5H,(H2,14,15)
• InChIKey: PWVLBESTTRJTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
• Synonyms: 2-Amino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole 97%; 4-(4-TRIFLUOROMETHOXYPHENYL)THIAZOL-2-YLAMINE

Database IDs

• CAS Number: 436151-95-0
• MDL Number: MFCD03094299
• PubChem SID: 162084884
• PubChem CID: 2737731

CALCULATED PROPERTIES

• Acid pKa: 16.706974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9359617
• LogD (pH = 7.4): 3.95135
• Log P: 3.95155
• Molar Refractivity: 53.2746 cm^3
• Polarizability: 22.031025 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%