3-amino-4-{[3-(trifluoromethyl)phenyl]sulfanyl}benzonitrile

• ChemBase ID: 42641
• Molecular Formular: C14H9F3N2S
• Molecular Mass: 294.2948696
• Monoisotopic Mass: 294.04385396
• SMILES: c1cc(cc(c1)Sc1ccc(cc1N)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)N)Sc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3N2S/c15-14(16,17)10-2-1-3-11(7-10)20-13-5-4-9(8-18)6-12(13)19/h1-7H,19H2
• InChIKey: OOBUSBNDDQZYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-{[3-(trifluoromethyl)phenyl]sulfanyl}benzonitrile
• IUPAC Traditional name: 3-amino-4-{[3-(trifluoromethyl)phenyl]sulfanyl}benzonitrile
• Synonyms: 3-amino-4-{[3-(trifluoromethyl)phenyl]sulfanyl}benzenecarbonitrile; 3-Amino-4-{[3-(trifluoromethyl)phenyl]-sulfanyl}benzenecarbonitrile; 3-Amino-4-{[3-(trifluoromethyl)phenyl]thio}benzonitrile

Database IDs

• MDL Number: MFCD03001303
• PubChem SID: 162047404
• PubChem CID: 2783092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0669713
• LogD (pH = 7.4): 4.0670133
• Log P: 4.067014
• Molar Refractivity: 75.1378 cm^3
• Polarizability: 26.949854 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%