2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid

C7H10F2O2 — CID 102639433

IUPAC2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid
SMILESC=CC(C)(CC(F)F)C(=O)O
InChIInChI=1S/C7H10F2O2/c1-3-7(2,6(10)11)4-5(8)9/h3,5H,1,4H2,2H3,(H,10,11)
InChIKeyWWHKDJFVDPDXGX-UHFFFAOYSA-N
MW164.15 g/mol
LogP1.92
Rot. Bonds4

About 2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid

2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid (PubChem CID 102639433) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid
PubChem CID102639433
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Name2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid
SMILESC=CC(C)(CC(F)F)C(=O)O
InChIInChI=1S/C7H10F2O2/c1-3-7(2,6(10)11)4-5(8)9/h3,5H,1,4H2,2H3,(H,10,11)
InChIKeyWWHKDJFVDPDXGX-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid?
The IUPAC name of 2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid (CID 102639433) is 2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid.
What is the SMILES notation for 2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid?
The canonical SMILES for 2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid is C=CC(C)(CC(F)F)C(=O)O.
What is the InChIKey of 2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid?
The InChIKey is WWHKDJFVDPDXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-3-7(2,6(10)11)4-5(8)9/h3,5H,1,4H2,2H3,(H,10,11).
What are the key properties of 2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid?
2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid has a molecular weight of 164.15 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-2-methylbut-3-enoic acid is sourced from PubChem (CID 102639433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).