4,4,5,5-tetrafluoropent-2-ynoic acid

C5H2F4O2 — CID 165461898

IUPAC4,4,5,5-tetrafluoropent-2-ynoic acid
SMILESO=C(O)C#CC(F)(F)C(F)F
InChIInChI=1S/C5H2F4O2/c6-4(7)5(8,9)2-1-3(10)11/h4H,(H,10,11)
InChIKeyKWNWQZQCCOYDHU-UHFFFAOYSA-N
MW170.06 g/mol
LogP0.97
Rot. Bonds1

About 4,4,5,5-tetrafluoropent-2-ynoic acid

4,4,5,5-tetrafluoropent-2-ynoic acid (PubChem CID 165461898) has the molecular formula C5H2F4O2 and a molecular weight of 170.06 g/mol. Its IUPAC name is 4,4,5,5-tetrafluoropent-2-ynoic acid.

Molecular Properties

Compound Name4,4,5,5-tetrafluoropent-2-ynoic acid
PubChem CID165461898
Molecular FormulaC5H2F4O2
Molecular Weight170.06 g/mol
Exact Mass170.00
IUPAC Name4,4,5,5-tetrafluoropent-2-ynoic acid
SMILESO=C(O)C#CC(F)(F)C(F)F
InChIInChI=1S/C5H2F4O2/c6-4(7)5(8,9)2-1-3(10)11/h4H,(H,10,11)
InChIKeyKWNWQZQCCOYDHU-UHFFFAOYSA-N
XLogP0.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.06
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetrafluoropent-2-ynoic acid?
The IUPAC name of 4,4,5,5-tetrafluoropent-2-ynoic acid (CID 165461898) is 4,4,5,5-tetrafluoropent-2-ynoic acid.
What is the SMILES notation for 4,4,5,5-tetrafluoropent-2-ynoic acid?
The canonical SMILES for 4,4,5,5-tetrafluoropent-2-ynoic acid is O=C(O)C#CC(F)(F)C(F)F.
What is the InChIKey of 4,4,5,5-tetrafluoropent-2-ynoic acid?
The InChIKey is KWNWQZQCCOYDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F4O2/c6-4(7)5(8,9)2-1-3(10)11/h4H,(H,10,11).
What are the key properties of 4,4,5,5-tetrafluoropent-2-ynoic acid?
4,4,5,5-tetrafluoropent-2-ynoic acid has a molecular weight of 170.06 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrafluoropent-2-ynoic acid is sourced from PubChem (CID 165461898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).