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

• ChemBase ID: 285500
• Molecular Formular: C6H7F3N2S
• Molecular Mass: 196.1933896
• Monoisotopic Mass: 196.02820389
• SMILES: c1(nc(sc1)CNC)C(F)(F)F
• Canonical SMILES: CNCc1scc(n1)C(F)(F)F
• InChI: InChI=1S/C6H7F3N2S/c1-10-2-5-11-4(3-12-5)6(7,8)9/h3,10H,2H2,1H3
• InChIKey: PMTAJXFTZWVRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05222545
• PubChem SID: 180671031
• PubChem CID: 3353222

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5790431
• LogD (pH = 7.4): 1.092891
• Log P: 1.5272527
• Molar Refractivity: 39.4431 cm^3
• Polarizability: 14.705042 Å^3
• Polar Surface Area: 24.92 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.853

Product Information

• Purity: 95%