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

• ChemBase ID: 98455
• Molecular Formular: C10H7F3N2S
• Molecular Mass: 244.2361896
• Monoisotopic Mass: 244.02820389
• SMILES: n1c(scc1c1cccc(c1)C(F)(F)F)N
• Canonical SMILES: Nc1scc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2S/c11-10(12,13)7-3-1-2-6(4-7)8-5-16-9(14)15-8/h1-5H,(H2,14,15)
• InChIKey: ZZDBATBJNFVJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172848-41-8
• MDL Number: MFCD03034765
• PubChem SID: 162084881
• PubChem CID: 706457

CALCULATED PROPERTIES

• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.700697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3828824
• LogD (pH = 7.4): 3.3980892
• Log P: 3.3982868
• Molar Refractivity: 56.178 cm^3
• Polarizability: 21.261549 Å^3

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 3.226

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%