2,3,4,4,4-pentafluorobut-2-enoic acid

C4HF5O2 — CID 54381700

IUPAC2,3,4,4,4-pentafluorobut-2-enoic acid
SMILESO=C(O)C(F)=C(F)C(F)(F)F
InChIInChI=1S/C4HF5O2/c5-1(3(10)11)2(6)4(7,8)9/h(H,10,11)
InChIKeyVAJGLWNYOMVAOX-UHFFFAOYSA-N
MW176.04 g/mol
LogP1.78
Rot. Bonds1

About 2,3,4,4,4-pentafluorobut-2-enoic acid

2,3,4,4,4-pentafluorobut-2-enoic acid (PubChem CID 54381700) has the molecular formula C4HF5O2 and a molecular weight of 176.04 g/mol. Its IUPAC name is 2,3,4,4,4-pentafluorobut-2-enoic acid.

Molecular Properties

Compound Name2,3,4,4,4-pentafluorobut-2-enoic acid
PubChem CID54381700
Molecular FormulaC4HF5O2
Molecular Weight176.04 g/mol
Exact Mass175.99
IUPAC Name2,3,4,4,4-pentafluorobut-2-enoic acid
SMILESO=C(O)C(F)=C(F)C(F)(F)F
InChIInChI=1S/C4HF5O2/c5-1(3(10)11)2(6)4(7,8)9/h(H,10,11)
InChIKeyVAJGLWNYOMVAOX-UHFFFAOYSA-N
XLogP1.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.04
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4,4-pentafluorobut-2-enoic acid?
The IUPAC name of 2,3,4,4,4-pentafluorobut-2-enoic acid (CID 54381700) is 2,3,4,4,4-pentafluorobut-2-enoic acid.
What is the SMILES notation for 2,3,4,4,4-pentafluorobut-2-enoic acid?
The canonical SMILES for 2,3,4,4,4-pentafluorobut-2-enoic acid is O=C(O)C(F)=C(F)C(F)(F)F.
What is the InChIKey of 2,3,4,4,4-pentafluorobut-2-enoic acid?
The InChIKey is VAJGLWNYOMVAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF5O2/c5-1(3(10)11)2(6)4(7,8)9/h(H,10,11).
What are the key properties of 2,3,4,4,4-pentafluorobut-2-enoic acid?
2,3,4,4,4-pentafluorobut-2-enoic acid has a molecular weight of 176.04 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4,4-pentafluorobut-2-enoic acid is sourced from PubChem (CID 54381700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).