2-[5-(trifluoromethyl)thiophen-2-yl]ethan-1-amine hydrochloride

• ChemBase ID: 247293
• Molecular Formular: C7H9ClF3NS
• Molecular Mass: 231.6662696
• Monoisotopic Mass: 231.00963263
• SMILES: c1(C(F)(F)F)sc(cc1)CCN.Cl
• Canonical SMILES: NCCc1ccc(s1)C(F)(F)F.Cl
• InChI: InChI=1S/C7H8F3NS.ClH/c8-7(9,10)6-2-1-5(12-6)3-4-11;/h1-2H,3-4,11H2;1H
• InChIKey: SKQJMFOMRXRZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)thiophen-2-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[5-(trifluoromethyl)thiophen-2-yl]ethanamine hydrochloride
• Synonyms: 2-[5-(trifluoromethyl)thiophen-2-yl]ethan-1-amine hydrochloride

Database IDs

• PubChem SID: 164303203
• PubChem CID: 71758185

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.68387645
• LogD (pH = 7.4): 0.19646044
• Log P: 2.3108447
• Molar Refractivity: 42.0445 cm^3
• Polarizability: 15.388664 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%