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

• ChemBase ID: 294843
• Molecular Formular: C4H3F3N2S
• Molecular Mass: 168.1402296
• Monoisotopic Mass: 167.99690377
• SMILES: Nc1ncc(C(F)(F)F)s1
• Canonical SMILES: FC(c1cnc(s1)N)(F)F
• InChI: InChI=1S/C4H3F3N2S/c5-4(6,7)2-1-9-3(8)10-2/h1H,(H2,8,9)
• InChIKey: DMGAMZGETZDLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(trifluoromethyl)-1,3-thiazol-2-amine
• Synonyms: 5-(Trifluoromethyl)thiazol-2-amine

Database IDs

• CAS Number: 169260-97-3
• MDL Number: MFCD11846867
• PubChem SID: 180680374
• PubChem CID: 15388849

CALCULATED PROPERTIES

• Acid pKa: 16.228727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4912115
• LogD (pH = 7.4): 1.4975687
• Log P: 1.4976505
• Molar Refractivity: 31.1979 cm^3
• Polarizability: 10.880834 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%