4-(chloromethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 237104
• Molecular Formular: C7H9Cl2F3N2S
• Molecular Mass: 281.1259696
• Monoisotopic Mass: 279.98155932
• SMILES: c1(nc(cs1)CCl)N(CC(F)(F)F)C.Cl
• Canonical SMILES: ClCc1csc(n1)N(CC(F)(F)F)C.Cl
• InChI: InChI=1S/C7H8ClF3N2S.ClH/c1-13(4-7(9,10)11)6-12-5(2-8)3-14-6;/h3H,2,4H2,1H3;1H
• InChIKey: GWNDKBHTRHFZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-(chloromethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD22391923
• PubChem SID: 164293014
• PubChem CID: 71755861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0477939
• LogD (pH = 7.4): 3.0481384
• Log P: 3.0481427
• Molar Refractivity: 49.9631 cm^3
• Polarizability: 18.117287 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.598

Product Information

• Purity: 95%