5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid

C11H7F2NO3 — CID 170474174

IUPAC5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid
SMILESNC(=O)CC#Cc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H7F2NO3/c12-8-5-9(13)7(11(16)17)4-6(8)2-1-3-10(14)15/h4-5H,3H2,(H2,14,15)(H,16,17)
InChIKeyCINXAIRQACBZBM-UHFFFAOYSA-N
MW239.18 g/mol
LogP0.89
Rot. Bonds2

About 5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid

5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid (PubChem CID 170474174) has the molecular formula C11H7F2NO3 and a molecular weight of 239.18 g/mol. Its IUPAC name is 5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid
PubChem CID170474174
Molecular FormulaC11H7F2NO3
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid
SMILESNC(=O)CC#Cc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H7F2NO3/c12-8-5-9(13)7(11(16)17)4-6(8)2-1-3-10(14)15/h4-5H,3H2,(H2,14,15)(H,16,17)
InChIKeyCINXAIRQACBZBM-UHFFFAOYSA-N
XLogP0.89
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid
CID 170473305
4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901
5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
CID 170473449
4-(2-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473463
2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid
CID 170473940
4-(4-chloro-3,5-difluorophenyl)but-3-ynamide
CID 170472850
4-[4-fluoro-2-(hydroxymethyl)phenyl]but-3-ynamide
CID 170472913
4-(2,4-dichlorophenyl)but-3-ynamide
CID 170472586
4-(2-fluoro-5-methyl-4-pyridinyl)but-3-ynamide
CID 170474123
4-(2,6-difluoro-4-pyridinyl)but-3-ynamide
CID 170474131
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
4-(2,3,5-trichlorophenyl)but-3-ynamide
CID 170472839

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid (CID 170474174) is 5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid is NC(=O)CC#Cc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid?
The InChIKey is CINXAIRQACBZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO3/c12-8-5-9(13)7(11(16)17)4-6(8)2-1-3-10(14)15/h4-5H,3H2,(H2,14,15)(H,16,17).
What are the key properties of 5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid?
5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid has a molecular weight of 239.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-4-oxobut-1-ynyl)-2,4-difluorobenzoic acid is sourced from PubChem (CID 170474174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).