4-(but-3-enoylamino)-2-fluorobenzoic acid

C11H10FNO3 — CID 107792832

IUPAC4-(but-3-enoylamino)-2-fluorobenzoic acid
SMILESC=CCC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H10FNO3/c1-2-3-10(14)13-7-4-5-8(11(15)16)9(12)6-7/h2,4-6H,1,3H2,(H,13,14)(H,15,16)
InChIKeyAIJSZKQRPCIMEL-UHFFFAOYSA-N
MW223.20 g/mol
LogP2.04
Rot. Bonds4

About 4-(but-3-enoylamino)-2-fluorobenzoic acid

4-(but-3-enoylamino)-2-fluorobenzoic acid (PubChem CID 107792832) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 4-(but-3-enoylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(but-3-enoylamino)-2-fluorobenzoic acid
PubChem CID107792832
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name4-(but-3-enoylamino)-2-fluorobenzoic acid
SMILESC=CCC(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H10FNO3/c1-2-3-10(14)13-7-4-5-8(11(15)16)9(12)6-7/h2,4-6H,1,3H2,(H,13,14)(H,15,16)
InChIKeyAIJSZKQRPCIMEL-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(but-3-enoylamino)-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(but-3-enoylamino)-2-hydroxybenzoic acid
CID 62685346
2-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 113342153
2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid
CID 114002257
2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid
CID 79285678
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
4-[[(E)-4-aminobut-2-enoyl]amino]-2-fluorobenzoic acid
CID 112746853
4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038
2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 103925741
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
N-(4-iodophenyl)but-3-enamide
CID 60651848
2-fluoro-4-(3-pyridin-2-ylpropanoylamino)benzoic acid
CID 107526552
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid
CID 103791396

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-enoylamino)-2-fluorobenzoic acid?
The IUPAC name of 4-(but-3-enoylamino)-2-fluorobenzoic acid (CID 107792832) is 4-(but-3-enoylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(but-3-enoylamino)-2-fluorobenzoic acid?
The canonical SMILES for 4-(but-3-enoylamino)-2-fluorobenzoic acid is C=CCC(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-(but-3-enoylamino)-2-fluorobenzoic acid?
The InChIKey is AIJSZKQRPCIMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c1-2-3-10(14)13-7-4-5-8(11(15)16)9(12)6-7/h2,4-6H,1,3H2,(H,13,14)(H,15,16).
What are the key properties of 4-(but-3-enoylamino)-2-fluorobenzoic acid?
4-(but-3-enoylamino)-2-fluorobenzoic acid has a molecular weight of 223.20 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enoylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 107792832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).