2-(diethylcarbamoyl)-3,6-difluorobenzoic acid

C12H13F2NO3 — CID 688183

IUPAC2-(diethylcarbamoyl)-3,6-difluorobenzoic acid
SMILESCCN(CC)C(=O)c1c(F)ccc(F)c1C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-3-15(4-2)11(16)9-7(13)5-6-8(14)10(9)12(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyDYPGXWRGWRATMM-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.14
Rot. Bonds4

About 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid

2-(diethylcarbamoyl)-3,6-difluorobenzoic acid (PubChem CID 688183) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoyl)-3,6-difluorobenzoic acid
PubChem CID688183
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-(diethylcarbamoyl)-3,6-difluorobenzoic acid
SMILESCCN(CC)C(=O)c1c(F)ccc(F)c1C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-3-15(4-2)11(16)9-7(13)5-6-8(14)10(9)12(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyDYPGXWRGWRATMM-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(diethylcarbamoyl)-3,6-difluorobenzoic 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-(diethylcarbamoyl)-3,6-difluorobenzoic acid?
The IUPAC name of 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid (CID 688183) is 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid.
What is the SMILES notation for 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid?
The canonical SMILES for 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid is CCN(CC)C(=O)c1c(F)ccc(F)c1C(=O)O.
What is the InChIKey of 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid?
The InChIKey is DYPGXWRGWRATMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-3-15(4-2)11(16)9-7(13)5-6-8(14)10(9)12(17)18/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid?
2-(diethylcarbamoyl)-3,6-difluorobenzoic acid has a molecular weight of 257.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid is sourced from PubChem (CID 688183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).