2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid

C12H12FNO5 — CID 43359644

IUPAC2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1NC(=O)C1COCCO1
InChIInChI=1S/C12H12FNO5/c13-7-1-2-9(8(5-7)12(16)17)14-11(15)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6H2,(H,14,15)(H,16,17)
InChIKeyJXUGIELIWMSWRN-UHFFFAOYSA-N
MW269.23 g/mol
LogP0.88
Rot. Bonds3

About 2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid

2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid (PubChem CID 43359644) has the molecular formula C12H12FNO5 and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid
PubChem CID43359644
Molecular FormulaC12H12FNO5
Molecular Weight269.23 g/mol
Exact Mass269.07
IUPAC Name2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1NC(=O)C1COCCO1
InChIInChI=1S/C12H12FNO5/c13-7-1-2-9(8(5-7)12(16)17)14-11(15)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6H2,(H,14,15)(H,16,17)
InChIKeyJXUGIELIWMSWRN-UHFFFAOYSA-N
XLogP0.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dioxane-2-carbonylamino)benzoic acid
CID 43353060
N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide
CID 79954692
(2,4-difluorophenyl)-(1,4-dioxan-2-yl)methanone
CID 62799546
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
5-fluoro-2-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
CID 65157370
N-(2-fluoro-5-sulfamoylphenyl)-1,4-dioxane-2-carboxamide
CID 62803145
2-(1,4-dioxane-2-carbonylamino)-3,5-dimethylbenzoic acid
CID 63112038
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 62804364
2-[(3-ethylmorpholine-4-carbonyl)amino]-5-fluorobenzoic acid
CID 61201654
N-(1,4-dioxan-2-ylmethyl)-5-fluoro-2-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 71938305
(2S)-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 94130346
3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride
CID 62799378

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid?
The IUPAC name of 2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid (CID 43359644) is 2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid?
The canonical SMILES for 2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1NC(=O)C1COCCO1.
What is the InChIKey of 2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid?
The InChIKey is JXUGIELIWMSWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5/c13-7-1-2-9(8(5-7)12(16)17)14-11(15)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6H2,(H,14,15)(H,16,17).
What are the key properties of 2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid?
2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid has a molecular weight of 269.23 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid is sourced from PubChem (CID 43359644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).