1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid

C8H11F2NO3 — CID 115408330

IUPAC1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCC(F)F)CCC1
InChIInChI=1S/C8H11F2NO3/c9-5(10)4-11-6(12)8(7(13)14)2-1-3-8/h5H,1-4H2,(H,11,12)(H,13,14)
InChIKeyCJGDJKVJESGHDY-UHFFFAOYSA-N
MW207.18 g/mol
LogP0.62
Rot. Bonds4

About 1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid

1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 115408330) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is 1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID115408330
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCC(F)F)CCC1
InChIInChI=1S/C8H11F2NO3/c9-5(10)4-11-6(12)8(7(13)14)2-1-3-8/h5H,1-4H2,(H,11,12)(H,13,14)
InChIKeyCJGDJKVJESGHDY-UHFFFAOYSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid (CID 115408330) is 1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)NCC(F)F)CCC1.
What is the InChIKey of 1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is CJGDJKVJESGHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO3/c9-5(10)4-11-6(12)8(7(13)14)2-1-3-8/h5H,1-4H2,(H,11,12)(H,13,14).
What are the key properties of 1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid?
1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 207.18 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115408330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).