3-[(difluoromethyl)sulfanyl]aniline

• ChemBase ID: 268476
• Molecular Formular: C7H7F2NS
• Molecular Mass: 175.1989864
• Monoisotopic Mass: 175.02672667
• SMILES: C(Sc1cc(N)ccc1)(F)F
• Canonical SMILES: FC(Sc1cccc(c1)N)F
• InChI: InChI=1S/C7H7F2NS/c8-7(9)11-6-3-1-2-5(10)4-6/h1-4,7H,10H2
• InChIKey: QERJXWVRWIMFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(difluoromethyl)sulfanyl]aniline
• IUPAC Traditional name: 3-[(difluoromethyl)sulfanyl]aniline
• Synonyms: 3-[(difluoromethyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD07777164
• PubChem SID: 164324386
• PubChem CID: 26596730

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8283951
• LogD (pH = 7.4): 2.8320441
• Log P: 2.8320909
• Molar Refractivity: 43.6951 cm^3
• Polarizability: 15.836864 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.92

Product Information

• Purity: 95%