4-{[4-(trifluoromethyl)phenyl]sulfanyl}aniline

• ChemBase ID: 235765
• Molecular Formular: C13H10F3NS
• Molecular Mass: 269.2854096
• Monoisotopic Mass: 269.04860499
• SMILES: C(c1ccc(Sc2ccc(N)cc2)cc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)Sc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NS/c14-13(15,16)9-1-5-11(6-2-9)18-12-7-3-10(17)4-8-12/h1-8H,17H2
• InChIKey: BONPVQJGEXQEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(trifluoromethyl)phenyl]sulfanyl}aniline
• IUPAC Traditional name: 4-{[4-(trifluoromethyl)phenyl]sulfanyl}aniline
• Synonyms: 4-{[4-(trifluoromethyl)phenyl]sulfanyl}aniline

Database IDs

• MDL Number: MFCD07779336
• PubChem SID: 164291675
• PubChem CID: 22175160

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.201752
• LogD (pH = 7.4): 4.210801
• Log P: 4.210918
• Molar Refractivity: 69.4162 cm^3
• Polarizability: 25.083635 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 4.234

Product Information

• Purity: 95%