2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid

C11H7F4NO5 — CID 78910205

IUPAC2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1cc(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C11H7F4NO5/c12-4-1-3(7(13)9(15)8(4)14)10(19)16-5(11(20)21)2-6(17)18/h1,5H,2H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyQOGBRJZRIUJAGZ-UHFFFAOYSA-N
MW309.17 g/mol
LogP0.90
Rot. Bonds5

About 2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid

2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid (PubChem CID 78910205) has the molecular formula C11H7F4NO5 and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid
PubChem CID78910205
Molecular FormulaC11H7F4NO5
Molecular Weight309.17 g/mol
Exact Mass309.03
IUPAC Name2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1cc(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C11H7F4NO5/c12-4-1-3(7(13)9(15)8(4)14)10(19)16-5(11(20)21)2-6(17)18/h1,5H,2H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyQOGBRJZRIUJAGZ-UHFFFAOYSA-N
XLogP0.90
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-hydroxy-2-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoic acid
CID 80749154
2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 43469590
2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid
CID 107794763
(2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid
CID 107949396
(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid
CID 107144807
2,3,4,5-tetrafluoro-N-[(1S)-1-phenylethyl]benzamide
CID 2333383
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093
2,3,4,5-tetrafluoro-N-hexan-3-ylbenzamide
CID 176704795
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid
CID 114020996
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid
CID 11430711
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid?
The IUPAC name of 2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid (CID 78910205) is 2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid?
The canonical SMILES for 2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid is O=C(O)CC(NC(=O)c1cc(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid?
The InChIKey is QOGBRJZRIUJAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4NO5/c12-4-1-3(7(13)9(15)8(4)14)10(19)16-5(11(20)21)2-6(17)18/h1,5H,2H2,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid?
2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid has a molecular weight of 309.17 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid is sourced from PubChem (CID 78910205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).