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

• ChemBase ID: 100788
• Molecular Formular: C12H11F3N2S
• Molecular Mass: 272.2893496
• Monoisotopic Mass: 272.05950402
• SMILES: n1c(c2ccc(cc2)C(F)(F)F)scc1CNC
• Canonical SMILES: CNCc1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2S/c1-16-6-10-7-18-11(17-10)8-2-4-9(5-3-8)12(13,14)15/h2-5,7,16H,6H2,1H3
• InChIKey: IBCDDBBGPGTKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)amine
• IUPAC Traditional name: methyl({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)amine
• Synonyms: N-Methyl-N-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methylamine 97%; N-methyl-N-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)amine

Database IDs

• CAS Number: 857284-26-5
• MDL Number: MFCD07772873
• PubChem SID: 162086958
• PubChem CID: 7164660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52154034
• LogD (pH = 7.4): 2.241417
• Log P: 3.174478
• Molar Refractivity: 75.0675 cm^3
• Polarizability: 24.636408 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%