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

• ChemBase ID: 258939
• Molecular Formular: C13H11F3N2S
• Molecular Mass: 284.3000496
• Monoisotopic Mass: 284.05950402
• SMILES: C(c1cnc(SCc2c(N)cccc2)cc1)(F)(F)F
• Canonical SMILES: Nc1ccccc1CSc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2S/c14-13(15,16)10-5-6-12(18-7-10)19-8-9-3-1-2-4-11(9)17/h1-7H,8,17H2
• InChIKey: ATCIZZXPKPDOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}methyl)aniline
• IUPAC Traditional name: 2-({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}methyl)aniline
• Synonyms: 2-({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}methyl)aniline

Database IDs

• MDL Number: MFCD11857896
• PubChem SID: 164314849
• PubChem CID: 28402277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.645616
• LogD (pH = 7.4): 3.6478374
• Log P: 3.6478658
• Molar Refractivity: 72.3094 cm^3
• Polarizability: 26.093363 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%