4-ethynyl-2,6-difluoroaniline

• ChemBase ID: 243684
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: c1(c(cc(C#C)cc1F)F)N
• Canonical SMILES: C#Cc1cc(F)c(c(c1)F)N
• InChI: InChI=1S/C8H5F2N/c1-2-5-3-6(9)8(11)7(10)4-5/h1,3-4H,11H2
• InChIKey: QGXKGXSOQYMBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08703479
• PubChem SID: 164299594
• PubChem CID: 45090553

CALCULATED PROPERTIES

• Acid pKa: 15.106755
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5805516
• LogD (pH = 7.4): 1.5805589
• Log P: 1.580559
• Molar Refractivity: 36.3635 cm^3
• Polarizability: 13.461637 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%