2-[(2,2,2-trifluoroethyl)sulfanyl]ethan-1-amine hydrochloride

• ChemBase ID: 245732
• Molecular Formular: C4H9ClF3NS
• Molecular Mass: 195.6341696
• Monoisotopic Mass: 195.00963263
• SMILES: C(F)(F)(F)CSCCN.Cl
• Canonical SMILES: NCCSCC(F)(F)F.Cl
• InChI: InChI=1S/C4H8F3NS.ClH/c5-4(6,7)3-9-2-1-8;/h1-3,8H2;1H
• InChIKey: BXYJLHCBJUDZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,2-trifluoroethyl)sulfanyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[(2,2,2-trifluoroethyl)sulfanyl]ethanamine hydrochloride
• Synonyms: 2-[(2,2,2-trifluoroethyl)sulfanyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD23144133
• PubChem SID: 164301642
• PubChem CID: 71757786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1607835
• LogD (pH = 7.4): -1.3873367
• Log P: 0.843963
• Molar Refractivity: 32.3948 cm^3
• Polarizability: 12.144 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%