2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid

C13H16F2N2O3 — CID 62865745

IUPAC2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid
SMILESCCNCC(C)C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-3-16-6-7(2)12(18)17-11-5-10(15)9(14)4-8(11)13(19)20/h4-5,7,16H,3,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYFOQIXXKWRXLFB-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.85
Rot. Bonds6

About 2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid

2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid (PubChem CID 62865745) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid
PubChem CID62865745
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid
SMILESCCNCC(C)C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-3-16-6-7(2)12(18)17-11-5-10(15)9(14)4-8(11)13(19)20/h4-5,7,16H,3,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYFOQIXXKWRXLFB-UHFFFAOYSA-N
XLogP1.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 62866986
3-(ethylamino)-N-(3-fluoro-4-pyridinyl)-2-methylpropanamide
CID 107595018
3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid
CID 107265225
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559
3-(ethylamino)-N-(2-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 62837323
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 62865574
N-(2,6-dichloro-4-fluorophenyl)-3-(ethylamino)-2-methylpropanamide
CID 83078688
2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
CID 112547816
4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 62865365
3-(ethylamino)-2-methyl-N-(2-methylphenyl)propanamide
CID 45097653

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid (CID 62865745) is 2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid is CCNCC(C)C(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid?
The InChIKey is YFOQIXXKWRXLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-3-16-6-7(2)12(18)17-11-5-10(15)9(14)4-8(11)13(19)20/h4-5,7,16H,3,6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid?
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4,5-difluorobenzoic acid is sourced from PubChem (CID 62865745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).