2-ethynyl-4,6-difluoroaniline

• ChemBase ID: 292503
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: Nc1c(F)cc(F)cc1C#C
• Canonical SMILES: C#Cc1cc(F)cc(c1N)F
• InChI: InChI=1S/C8H5F2N/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H,11H2
• InChIKey: KGGKVJFSHSMYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-4,6-difluoroaniline
• IUPAC Traditional name: 2-ethynyl-4,6-difluoroaniline
• Synonyms: 2-Ethynyl-4,6-difluoroaniline

Database IDs

• CAS Number: 684250-12-2
• PubChem SID: 180678034
• PubChem CID: 21578138

CALCULATED PROPERTIES

• Acid pKa: 17.665405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5805229
• LogD (pH = 7.4): 1.5805585
• Log P: 1.580559
• Molar Refractivity: 36.3635 cm^3
• Polarizability: 13.462278 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%