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

• ChemBase ID: 69130
• Molecular Formular: C4H2BrF3N2S
• Molecular Mass: 247.0362896
• Monoisotopic Mass: 245.90741573
• SMILES: s1c(nc(c1Br)C(F)(F)F)N
• Canonical SMILES: Nc1sc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C4H2BrF3N2S/c5-2-1(4(6,7)8)10-3(9)11-2/h(H2,9,10)
• InChIKey: DSEAYBLLHONPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-amine
• Synonyms: 5-Bromo-4-(trifluoromethyl)thiazol-2-amine

Database IDs

• CAS Number: 136411-21-7
• MDL Number: MFCD09751356
• PubChem SID: 162034859
• PubChem CID: 15710701

CALCULATED PROPERTIES

• Acid pKa: 15.764633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6857846
• LogD (pH = 7.4): 2.6858096
• Log P: 2.68581
• Molar Refractivity: 37.8245 cm^3
• Polarizability: 14.187712 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%