2-ethynyl-4,5-difluoroaniline

• ChemBase ID: 96854
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: Nc1c(cc(c(c1)F)F)C#C
• Canonical SMILES: C#Cc1cc(F)c(cc1N)F
• InChI: InChI=1S/C8H5F2N/c1-2-5-3-6(9)7(10)4-8(5)11/h1,3-4H,11H2
• InChIKey: LNQYKYKVMWBRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-4,5-difluoroaniline
• IUPAC Traditional name: 2-ethynyl-4,5-difluoroaniline
• Synonyms: 4,5-Difluoro-2-ethynylaniline

Database IDs

• CAS Number: 143101-25-1
• PubChem SID: 162083498
• PubChem CID: 15039780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5803788
• LogD (pH = 7.4): 1.5805568
• Log P: 1.580559
• Molar Refractivity: 36.3635 cm^3
• Polarizability: 13.458736 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic