2-[(heptafluoropropyl)sulfanyl]aniline

• ChemBase ID: 121778
• Molecular Formular: C9H6F7NS
• Molecular Mass: 293.2044624
• Monoisotopic Mass: 293.01091774
• SMILES: C(C(Sc1c(N)cccc1)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: Nc1ccccc1SC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H6F7NS/c10-7(11,8(12,13)14)9(15,16)18-6-4-2-1-3-5(6)17/h1-4H,17H2
• InChIKey: XDXZADDGIVDJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(heptafluoropropyl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(heptafluoropropyl)sulfanyl]aniline
• Synonyms: 2-((perfluoropropyl)thio)aniline; 2-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD00656640
• PubChem SID: 162216131
• PubChem CID: 2063540

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8912802
• LogD (pH = 7.4): 3.891619
• Log P: 3.8916233
• Molar Refractivity: 54.4009 cm^3
• Polarizability: 19.100897 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.848

Product Information

• Purity: 95%