5-amino-2-{[3-(trifluoromethyl)phenyl]sulfanyl}benzonitrile

• ChemBase ID: 40247
• Molecular Formular: C14H9F3N2S
• Molecular Mass: 294.2948696
• Monoisotopic Mass: 294.04385396
• SMILES: c1(c(Sc2cc(ccc2)C(F)(F)F)ccc(c1)N)C#N
• Canonical SMILES: N#Cc1cc(N)ccc1Sc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3N2S/c15-14(16,17)10-2-1-3-12(7-10)20-13-5-4-11(19)6-9(13)8-18/h1-7H,19H2
• InChIKey: UIXJHGHFWHSBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-{[3-(trifluoromethyl)phenyl]sulfanyl}benzonitrile
• IUPAC Traditional name: 5-amino-2-{[3-(trifluoromethyl)phenyl]sulfanyl}benzonitrile
• Synonyms: 5-Amino-2-{[3-(trifluoromethyl)phenyl]-sulfanyl}benzenecarbonitrile; 5-amino-2-{[3-(trifluoromethyl)phenyl]sulfanyl}benzenecarbonitrile; 4-Amino-2-cyano-3'-(trifluoromethyl)diphenyl thioether

Database IDs

• MDL Number: MFCD00793554
• PubChem SID: 162045010
• PubChem CID: 2737738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0667233
• LogD (pH = 7.4): 4.0670104
• Log P: 4.067014
• Molar Refractivity: 75.1378 cm^3
• Polarizability: 26.950958 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

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

Product Information

• Purity: >95%