1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid

C8H10F2O4 — CID 67230440

IUPAC1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C8H10F2O4/c1-2-14-6(13)7(5(11)12)3-8(9,10)4-7/h2-4H2,1H3,(H,11,12)
InChIKeyXVFDTXYSPJXFLD-UHFFFAOYSA-N
MW208.16 g/mol
LogP1.05
Rot. Bonds3

About 1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid

1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 67230440) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is 1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid
PubChem CID67230440
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Name1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C8H10F2O4/c1-2-14-6(13)7(5(11)12)3-8(9,10)4-7/h2-4H2,1H3,(H,11,12)
InChIKeyXVFDTXYSPJXFLD-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid?
The IUPAC name of 1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid (CID 67230440) is 1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid is CCOC(=O)C1(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid?
The InChIKey is XVFDTXYSPJXFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O4/c1-2-14-6(13)7(5(11)12)3-8(9,10)4-7/h2-4H2,1H3,(H,11,12).
What are the key properties of 1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid?
1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 208.16 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 67230440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).