2-{[(3,5-difluorophenyl)methyl]sulfanyl}aniline

• ChemBase ID: 96508
• Molecular Formular: C13H11F2NS
• Molecular Mass: 251.2949464
• Monoisotopic Mass: 251.0580268
• SMILES: S(c1ccccc1N)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CSc2ccccc2N)cc(c1)F
• InChI: InChI=1S/C13H11F2NS/c14-10-5-9(6-11(15)7-10)8-17-13-4-2-1-3-12(13)16/h1-7H,8,16H2
• InChIKey: FUUBNJMIVAYCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,5-difluorophenyl)methyl]sulfanyl}aniline
• IUPAC Traditional name: 2-{[(3,5-difluorophenyl)methyl]sulfanyl}aniline
• Synonyms: 2-[(3,5-difluorobenzyl)thio]aniline

Database IDs

• MDL Number: MFCD00278358
• PubChem SID: 162083157
• PubChem CID: 2781624

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6767938
• LogD (pH = 7.4): 3.6786127
• Log P: 3.678636
• Molar Refractivity: 68.6119 cm^3
• Polarizability: 25.267958 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true