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

C12H13F2NO4 — CID 79837706

IUPAC4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
SMILESCCOC(=O)C(C)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H13F2NO4/c1-3-19-12(18)6(2)15-8-5-4-7(11(16)17)9(13)10(8)14/h4-6,15H,3H2,1-2H3,(H,16,17)
InChIKeyMWCKPHDZHIBGBR-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.03
Rot. Bonds5

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

4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid (PubChem CID 79837706) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is 4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
PubChem CID79837706
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
SMILESCCOC(=O)C(C)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H13F2NO4/c1-3-19-12(18)6(2)15-8-5-4-7(11(16)17)9(13)10(8)14/h4-6,15H,3H2,1-2H3,(H,16,17)
InChIKeyMWCKPHDZHIBGBR-UHFFFAOYSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
CID 79838478
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
CID 113499160
2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid
CID 106231239
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
ethyl 2-(2-acetylanilino)propanoate
CID 67790607
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144082

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid (CID 79837706) is 4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid is CCOC(=O)C(C)Nc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid?
The InChIKey is MWCKPHDZHIBGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-3-19-12(18)6(2)15-8-5-4-7(11(16)17)9(13)10(8)14/h4-6,15H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid?
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid has a molecular weight of 273.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79837706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).