[4-(trifluoromethyl)-1,3-thiazol-2-yl]methanamine

• ChemBase ID: 277910
• Molecular Formular: C5H5F3N2S
• Molecular Mass: 182.1668096
• Monoisotopic Mass: 182.01255383
• SMILES: c1(nc(sc1)CN)C(F)(F)F
• Canonical SMILES: NCc1scc(n1)C(F)(F)F
• InChI: InChI=1S/C5H5F3N2S/c6-5(7,8)3-2-11-4(1-9)10-3/h2H,1,9H2
• InChIKey: PUPALALGCYBWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)-1,3-thiazol-2-yl]methanamine
• IUPAC Traditional name: [4-(trifluoromethyl)-1,3-thiazol-2-yl]methanamine
• Synonyms: [4-(trifluoromethyl)-1,3-thiazol-2-yl]methanamine

Database IDs

• MDL Number: MFCD05222065
• PubChem SID: 164333820
• PubChem CID: 3908018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.092475
• LogD (pH = 7.4): 0.58442837
• Log P: 1.0946723
• Molar Refractivity: 34.6685 cm^3
• Polarizability: 12.939862 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.437

Product Information

• Purity: 95%; 98%