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

• ChemBase ID: 98454
• Molecular Formular: C10H7F3N2S
• Molecular Mass: 244.2361896
• Monoisotopic Mass: 244.02820389
• SMILES: n1c(scc1c1ccc(cc1)C(F)(F)F)N
• Canonical SMILES: FC(c1ccc(cc1)c1csc(n1)N)(F)F
• InChI: InChI=1S/C10H7F3N2S/c11-10(12,13)7-3-1-6(2-4-7)8-5-16-9(14)15-8/h1-5H,(H2,14,15)
• InChIKey: HYAHAIVZFRFEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105512-79-6
• MDL Number: MFCD03094298
• PubChem SID: 162084880
• PubChem CID: 2737741

CALCULATED PROPERTIES

• Acid pKa: 16.703165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3828044
• LogD (pH = 7.4): 3.3980882
• Log P: 3.3982868
• Molar Refractivity: 56.178 cm^3
• Polarizability: 21.2605 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%