{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanamine

• ChemBase ID: 41472
• Molecular Formular: C12H11F3N2S
• Molecular Mass: 272.2893496
• Monoisotopic Mass: 272.05950402
• SMILES: n1c(sc(c1C)CN)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: NCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2S/c1-7-10(6-16)18-11(17-7)8-2-4-9(5-3-8)12(13,14)15/h2-5H,6,16H2,1H3
• InChIKey: DUJZUDMEISQWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanamine
• IUPAC Traditional name: {4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanamine
• Synonyms: {4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanamine

Database IDs

• CAS Number: 690632-25-8
• MDL Number: MFCD03791219
• PubChem SID: 162046235
• PubChem CID: 2783045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16137363
• LogD (pH = 7.4): 1.7075086
• Log P: 2.9242353
• Molar Refractivity: 75.1907 cm^3
• Polarizability: 24.560034 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%