4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid

C12H14F2N2O3 — CID 79838478

IUPAC4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
SMILESCCNC(=O)C(C)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H14F2N2O3/c1-3-15-11(17)6(2)16-8-5-4-7(12(18)19)9(13)10(8)14/h4-6,16H,3H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyWLFBVYHHOHIAER-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.60
Rot. Bonds5

About 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid

4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid (PubChem CID 79838478) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
PubChem CID79838478
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
SMILESCCNC(=O)C(C)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H14F2N2O3/c1-3-15-11(17)6(2)16-8-5-4-7(12(18)19)9(13)10(8)14/h4-6,16H,3H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyWLFBVYHHOHIAER-UHFFFAOYSA-N
XLogP1.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
CID 113499160
2-(2-amino-4-fluoroanilino)-N-ethylpropanamide
CID 61476098
2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid
CID 106231239
2-(2-bromo-4-fluoroanilino)-N-ethylpropanamide
CID 43119470
2,3-difluoro-4-[1-(furan-2-yl)ethylamino]benzoic acid
CID 79838073
2,3-difluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 79834697
2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid
CID 113477703
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid
CID 79835082
6-[[1-(ethylamino)-1-oxopropan-2-yl]amino]pyridine-3-carboxylic acid
CID 54959157

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid (CID 79838478) is 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid is CCNC(=O)C(C)Nc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid?
The InChIKey is WLFBVYHHOHIAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-3-15-11(17)6(2)16-8-5-4-7(12(18)19)9(13)10(8)14/h4-6,16H,3H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid?
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid has a molecular weight of 272.25 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79838478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).