1-{4-[(difluoromethyl)sulfanyl]phenyl}ethan-1-amine hydrochloride

• ChemBase ID: 235072
• Molecular Formular: C9H12ClF2NS
• Molecular Mass: 239.7130864
• Monoisotopic Mass: 239.03470451
• SMILES: C(Sc1ccc(cc1)C(N)C)(F)F.Cl
• Canonical SMILES: FC(Sc1ccc(cc1)C(N)C)F.Cl
• InChI: InChI=1S/C9H11F2NS.ClH/c1-6(12)7-2-4-8(5-3-7)13-9(10)11;/h2-6,9H,12H2,1H3;1H
• InChIKey: DUEXLUMMSYLXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(difluoromethyl)sulfanyl]phenyl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-{4-[(difluoromethyl)sulfanyl]phenyl}ethanamine hydrochloride
• Synonyms: 1-{4-[(difluoromethyl)sulfanyl]phenyl}ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22056365
• PubChem SID: 164290982
• PubChem CID: 71755431

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.20143715
• LogD (pH = 7.4): 1.0080484
• Log P: 3.2033603
• Molar Refractivity: 51.8869 cm^3
• Polarizability: 19.84114 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.408

Product Information

• Purity: 95%