3-{[2-amino-4-(trifluoromethyl)phenyl]sulfanyl}propanenitrile

• ChemBase ID: 272335
• Molecular Formular: C10H9F3N2S
• Molecular Mass: 246.2520696
• Monoisotopic Mass: 246.04385396
• SMILES: C(c1cc(c(cc1)SCCC#N)N)(F)(F)F
• Canonical SMILES: N#CCCSc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C10H9F3N2S/c11-10(12,13)7-2-3-9(8(15)6-7)16-5-1-4-14/h2-3,6H,1,5,15H2
• InChIKey: RJYPRUDPEALNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-amino-4-(trifluoromethyl)phenyl]sulfanyl}propanenitrile
• IUPAC Traditional name: 3-{[2-amino-4-(trifluoromethyl)phenyl]sulfanyl}propanenitrile
• Synonyms: 3-{[2-amino-4-(trifluoromethyl)phenyl]sulfanyl}propanenitrile

Database IDs

• MDL Number: MFCD18380653
• PubChem SID: 164328245
• PubChem CID: 50989657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3191977
• LogD (pH = 7.4): 2.319548
• Log P: 2.3195524
• Molar Refractivity: 59.3035 cm^3
• Polarizability: 21.02747 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%