4-(trifluoromethyl)-1,3-thiazol-2-amine

• ChemBase ID: 22522
• Molecular Formular: C4H3F3N2S
• Molecular Mass: 168.1402296
• Monoisotopic Mass: 167.99690377
• SMILES: Nc1scc(n1)C(F)(F)F
• Canonical SMILES: FC(c1csc(n1)N)(F)F
• InChI: InChI=1S/C4H3F3N2S/c5-4(6,7)2-1-10-3(8)9-2/h1H,(H2,8,9)
• InChIKey: OVMGTNMCYLZGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(trifluoromethyl)-1,3-thiazol-2-amine
• Synonyms: 2-Amino-4-trifluoromethyl-1,3-thiazole; 4-(Trifluoromethyl)-1,3-thiazol-2-amine; 2-Amino-4-(trifluoromethyl)-1,3-thiazole; 4-(trifluoromethyl)-1,3-thiazol-2-amine; 2-Amino-4-trifluoromethylthiazole

Database IDs

• CAS Number: 349-49-5
• MDL Number: MFCD00832759
• PubChem SID: 160985829
• PubChem CID: 1201417

CALCULATED PROPERTIES

• Acid pKa: 16.292152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7507205
• LogD (pH = 7.4): 1.7510571
• Log P: 1.7510614
• Molar Refractivity: 31.0418 cm^3
• Polarizability: 10.875005 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C; 66 - 68°C
• Hydrophobicity(logP): 1.037

Safety Information

• Storage Warning: IRRITANT; Irritant/Stench/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%