3-chloro-2-[(2,2-difluoroethyl)sulfanyl]aniline

• ChemBase ID: 277094
• Molecular Formular: C8H8ClF2NS
• Molecular Mass: 223.6706264
• Monoisotopic Mass: 223.00340438
• SMILES: c1(SCC(F)F)c(N)cccc1Cl
• Canonical SMILES: FC(CSc1c(N)cccc1Cl)F
• InChI: InChI=1S/C8H8ClF2NS/c9-5-2-1-3-6(12)8(5)13-4-7(10)11/h1-3,7H,4,12H2
• InChIKey: BNCQGWMLWMLWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[(2,2-difluoroethyl)sulfanyl]aniline
• IUPAC Traditional name: 3-chloro-2-[(2,2-difluoroethyl)sulfanyl]aniline
• Synonyms: 3-chloro-2-[(2,2-difluoroethyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD12768620
• PubChem SID: 164333004
• PubChem CID: 54594489

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.3545232
• Log P: 2.3545306
• Molar Refractivity: 53.1961 cm^3
• Polarizability: 19.616825 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3539493

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.059

Product Information

• Purity: 95%