5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid

C11H12F2N2O4 — CID 79472946

IUPAC5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid
SMILESNCCOCC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H12F2N2O4/c12-7-4-8(13)9(3-6(7)11(17)18)15-10(16)5-19-2-1-14/h3-4H,1-2,5,14H2,(H,15,16)(H,17,18)
InChIKeyQLXNAVLRZXOZME-UHFFFAOYSA-N
MW274.22 g/mol
LogP0.58
Rot. Bonds6

About 5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid

5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid (PubChem CID 79472946) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is 5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid
PubChem CID79472946
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid
SMILESNCCOCC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H12F2N2O4/c12-7-4-8(13)9(3-6(7)11(17)18)15-10(16)5-19-2-1-14/h3-4H,1-2,5,14H2,(H,15,16)(H,17,18)
InChIKeyQLXNAVLRZXOZME-UHFFFAOYSA-N
XLogP0.58
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid
CID 43696525
5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid
CID 43696510
2-(2-aminoethoxy)-N-(2-fluoro-4-methylphenyl)acetamide
CID 79463499
2-(2-aminoethoxy)-N-(2-fluoro-5-methylphenyl)acetamide
CID 79464256
2,4-difluoro-5-(4-methoxybutanoylamino)benzoic acid
CID 112729277
2-(2-aminoethoxy)-N-(3,4,5-trifluorophenyl)acetamide
CID 79478578
5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
CID 55203672
5-[(2-aminoacetyl)amino]-2,4-difluorobenzamide
CID 43699282
5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
CID 103513190
2-(2-aminoethoxy)-N-(2,4-dibromophenyl)acetamide
CID 79473463
2-(2-aminoethoxy)-N-(2,5-dibromophenyl)acetamide
CID 79474102

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid (CID 79472946) is 5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid is NCCOCC(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid?
The InChIKey is QLXNAVLRZXOZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c12-7-4-8(13)9(3-6(7)11(17)18)15-10(16)5-19-2-1-14/h3-4H,1-2,5,14H2,(H,15,16)(H,17,18).
What are the key properties of 5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid?
5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid has a molecular weight of 274.22 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-aminoethoxy)acetyl]amino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 79472946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).