4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}aniline

• ChemBase ID: 51383
• Molecular Formular: C12H9F3N2S
• Molecular Mass: 270.2734696
• Monoisotopic Mass: 270.04385396
• SMILES: C(c1cnc(Sc2ccc(N)cc2)cc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)Sc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2S/c13-12(14,15)8-1-6-11(17-7-8)18-10-4-2-9(16)3-5-10/h1-7H,16H2
• InChIKey: FIAOUPJCAYAKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}aniline
• IUPAC Traditional name: 4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}aniline
• Synonyms: 4-{[5-(trifluoromethyl)-2-pyridinyl]sulfanyl}aniline; 4-{[5-(Trifluoromethyl)-2-pyridinyl]-sulfanyl}aniline; 2-[(4-Aminophenyl)thio]-5-(trifluoromethyl)pyridine; 4-Aminophenyl 5-(trifluoromethyl)pyridin-2-yl sulphide; 4-{[5-(Trifluoromethyl)pyridin-2-yl]thio}aniline

Database IDs

• MDL Number: MFCD11132350
• PubChem SID: 162056146
• PubChem CID: 28401585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.583507
• LogD (pH = 7.4): 3.5876498
• Log P: 3.587703
• Molar Refractivity: 67.5728 cm^3
• Polarizability: 24.259995 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63 °C; 61-63°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%