3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid

C12H14FNO4 — CID 114018238

IUPAC3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid
SMILESCCCOCC(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H14FNO4/c1-2-6-18-7-10(15)14-11-8(12(16)17)4-3-5-9(11)13/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyUGMXXMAFRNNSOS-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.89
Rot. Bonds6

About 3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid

3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid (PubChem CID 114018238) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid
PubChem CID114018238
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid
SMILESCCCOCC(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H14FNO4/c1-2-6-18-7-10(15)14-11-8(12(16)17)4-3-5-9(11)13/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyUGMXXMAFRNNSOS-UHFFFAOYSA-N
XLogP1.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[(2-propoxyacetyl)amino]benzoic acid
CID 114018262
2-ethoxy-N-(2-fluoro-6-methylphenyl)acetamide
CID 115909342
3-fluoro-2-[[2-(4-fluorophenyl)acetyl]amino]benzoic acid
CID 81497920
N-(2-bromo-6-fluorophenyl)-2-ethoxyacetamide
CID 71859325
2-[(2-cycloheptylacetyl)amino]-3-fluorobenzoic acid
CID 114457210
3-[(2-propoxyacetyl)amino]pyridine-4-carboxylic acid
CID 107938048
2-(chloroamino)-3-fluorobenzoic acid
CID 139823776
3-fluoro-2-(hydroxyamino)benzoic acid
CID 82863522
2-[(3-ethoxy-3-oxopropyl)carbamoylamino]-3-fluorobenzoic acid
CID 81498184
2-[(2,6-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
CID 107688173
3-fluoro-2-hydrazinylbenzoic acid
CID 82007573
2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid
CID 21152114

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid (CID 114018238) is 3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid is CCCOCC(=O)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid?
The InChIKey is UGMXXMAFRNNSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-2-6-18-7-10(15)14-11-8(12(16)17)4-3-5-9(11)13/h3-5H,2,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid?
3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2-propoxyacetyl)amino]benzoic acid is sourced from PubChem (CID 114018238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).