2-[(trifluoromethyl)sulfanyl]ethan-1-amine

• ChemBase ID: 258121
• Molecular Formular: C3H6F3NS
• Molecular Mass: 145.1466496
• Monoisotopic Mass: 145.01730486
• SMILES: C(SCCN)(F)(F)F
• Canonical SMILES: NCCSC(F)(F)F
• InChI: InChI=1S/C3H6F3NS/c4-3(5,6)8-2-1-7/h1-2,7H2
• InChIKey: PQTQMKOWDYNUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trifluoromethyl)sulfanyl]ethan-1-amine
• IUPAC Traditional name: 2-[(trifluoromethyl)sulfanyl]ethanamine
• Synonyms: 2-[(trifluoromethyl)thio]ethanamine

Database IDs

• CAS Number: 609354-98-5
• MDL Number: MFCD09040767
• PubChem SID: 164314031
• PubChem CID: 16228804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4878826
• LogD (pH = 7.4): -0.6129986
• Log P: 1.5074193
• Molar Refractivity: 27.2713 cm^3
• Polarizability: 10.406966 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%