2-[(2,2-difluoroethyl)sulfanyl]-5-fluoroaniline

• ChemBase ID: 277247
• Molecular Formular: C8H8F3NS
• Molecular Mass: 207.2160296
• Monoisotopic Mass: 207.03295492
• SMILES: c1(cc(ccc1SCC(F)F)F)N
• Canonical SMILES: FC(CSc1ccc(cc1N)F)F
• InChI: InChI=1S/C8H8F3NS/c9-5-1-2-7(6(12)3-5)13-4-8(10)11/h1-3,8H,4,12H2
• InChIKey: JJNXZUOUXQNKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-difluoroethyl)sulfanyl]-5-fluoroaniline
• IUPAC Traditional name: 2-[(2,2-difluoroethyl)sulfanyl]-5-fluoroaniline
• Synonyms: 2-[(2,2-difluoroethyl)sulfanyl]-5-fluoroaniline

Database IDs

• MDL Number: MFCD12807586
• PubChem SID: 164333157
• PubChem CID: 54594582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8929877
• LogD (pH = 7.4): 1.8931853
• Log P: 1.8931878
• Molar Refractivity: 48.6077 cm^3
• Polarizability: 17.459248 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.489

Product Information

• Purity: 95%