(thiophen-2-ylmethyl)(2,2,2-trifluoroethyl)amine hydrochloride

• ChemBase ID: 285421
• Molecular Formular: C7H9ClF3NS
• Molecular Mass: 231.6662696
• Monoisotopic Mass: 231.00963263
• SMILES: C(F)(F)(F)CNCc1sccc1.Cl
• Canonical SMILES: FC(CNCc1cccs1)(F)F.Cl
• InChI: InChI=1S/C7H8F3NS.ClH/c8-7(9,10)5-11-4-6-2-1-3-12-6;/h1-3,11H,4-5H2;1H
• InChIKey: BAFHZUKGFHQQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (thiophen-2-ylmethyl)(2,2,2-trifluoroethyl)amine hydrochloride
• IUPAC Traditional name: (thiophen-2-ylmethyl)(2,2,2-trifluoroethyl)amine hydrochloride
• Synonyms: (thiophen-2-ylmethyl)(2,2,2-trifluoroethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD20731260
• PubChem SID: 180670952
• PubChem CID: 56828165

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3602371
• LogD (pH = 7.4): 2.3990543
• Log P: 2.3995724
• Molar Refractivity: 41.646 cm^3
• Polarizability: 15.459241 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%