3-fluoro-4-[(trifluoromethyl)sulfanyl]aniline

• ChemBase ID: 275050
• Molecular Formular: C7H5F4NS
• Molecular Mass: 211.1799128
• Monoisotopic Mass: 211.00788305
• SMILES: C(Sc1c(cc(N)cc1)F)(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)F)SC(F)(F)F
• InChI: InChI=1S/C7H5F4NS/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
• InChIKey: WJJDGZFCXYKJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-[(trifluoromethyl)sulfanyl]aniline
• IUPAC Traditional name: 3-fluoro-4-[(trifluoromethyl)sulfanyl]aniline
• Synonyms: 3-fluoro-4-[(trifluoromethyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD12094676
• PubChem SID: 164330960
• PubChem CID: 21614381

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2552805
• LogD (pH = 7.4): 3.255742
• Log P: 3.255748
• Molar Refractivity: 43.9603 cm^3
• Polarizability: 15.610195 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 3.023

Product Information

• Purity: 95%