2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid

C12H13F2NO3 — CID 87955997

IUPAC2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid
SMILESCCc1c(F)c(C(N)=O)c(C(=O)O)c(F)c1CC
InChIInChI=1S/C12H13F2NO3/c1-3-5-6(4-2)10(14)8(12(17)18)7(9(5)13)11(15)16/h3-4H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeyGKPOVTQVIYTFMF-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.89
Rot. Bonds4

About 2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid

2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid (PubChem CID 87955997) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid.

Molecular Properties

Compound Name2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid
PubChem CID87955997
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid
SMILESCCc1c(F)c(C(N)=O)c(C(=O)O)c(F)c1CC
InChIInChI=1S/C12H13F2NO3/c1-3-5-6(4-2)10(14)8(12(17)18)7(9(5)13)11(15)16/h3-4H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeyGKPOVTQVIYTFMF-UHFFFAOYSA-N
XLogP1.89
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 71756338
butan-1-amine;3,4,5,6-tetrafluorophthalic acid
CID 88512457
3,5-diethyl-2,4,6-trimethylbenzoic acid
CID 58163461
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid
CID 87860652
2,3-diethyl-6-methylbenzamide
CID 174760493
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2,3,4-trifluoro-6-heptyl-5-octylbenzamide
CID 57359754
4-carbamoyl-2-ethyl-5-hydroxy-6-methylpyridine-3-carboxylic acid
CID 45122541
4-ethyl-2,5-dimethylfuran-3-carboxylic acid
CID 57021055
1,4-diethylnaphthalene-2,3-dicarboxylic acid
CID 19961477

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid?
The IUPAC name of 2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid (CID 87955997) is 2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid.
What is the SMILES notation for 2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid?
The canonical SMILES for 2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid is CCc1c(F)c(C(N)=O)c(C(=O)O)c(F)c1CC.
What is the InChIKey of 2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid?
The InChIKey is GKPOVTQVIYTFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-3-5-6(4-2)10(14)8(12(17)18)7(9(5)13)11(15)16/h3-4H2,1-2H3,(H2,15,16)(H,17,18).
What are the key properties of 2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid?
2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-4,5-diethyl-3,6-difluorobenzoic acid is sourced from PubChem (CID 87955997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).