4-ethynyl-2,3,5,6-tetrafluoroaniline

• ChemBase ID: 244238
• Molecular Formular: C8H3F4N
• Molecular Mass: 189.1097328
• Monoisotopic Mass: 189.02016198
• SMILES: c1(c(c(c(c(c1F)F)N)F)F)C#C
• Canonical SMILES: C#Cc1c(F)c(F)c(c(c1F)F)N
• InChI: InChI=1S/C8H3F4N/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h1H,13H2
• InChIKey: QJIDXHJAWUUICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-2,3,5,6-tetrafluoroaniline
• IUPAC Traditional name: 4-ethynyl-2,3,5,6-tetrafluoroaniline
• Synonyms: 4-ethynyl-2,3,5,6-tetrafluoroaniline

Database IDs

• MDL Number: MFCD20709982
• PubChem SID: 164300148
• PubChem CID: 71392141

CALCULATED PROPERTIES

• Acid pKa: 13.603454
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8659629
• LogD (pH = 7.4): 1.8659626
• Log P: 1.8659629
• Molar Refractivity: 36.7963 cm^3
• Polarizability: 13.232274 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%