2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid

C7H4F6O2 — CID 23272159

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid
SMILESC=C=C(C(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H4F6O2/c1-2-3(5(14)15)4(6(8,9)10)7(11,12)13/h4H,1H2,(H,14,15)
InChIKeyALRIQJNXOXSFOO-UHFFFAOYSA-N
MW234.09 g/mol
LogP2.52
Rot. Bonds2

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid (PubChem CID 23272159) has the molecular formula C7H4F6O2 and a molecular weight of 234.09 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid
PubChem CID23272159
Molecular FormulaC7H4F6O2
Molecular Weight234.09 g/mol
Exact Mass234.01
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid
SMILESC=C=C(C(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H4F6O2/c1-2-3(5(14)15)4(6(8,9)10)7(11,12)13/h4H,1H2,(H,14,15)
InChIKeyALRIQJNXOXSFOO-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid (CID 23272159) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid is C=C=C(C(=O)O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid?
The InChIKey is ALRIQJNXOXSFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6O2/c1-2-3(5(14)15)4(6(8,9)10)7(11,12)13/h4H,1H2,(H,14,15).
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid has a molecular weight of 234.09 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)buta-2,3-dienoic acid is sourced from PubChem (CID 23272159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).