5-fluoro-2-(4-oxobutan-2-yl)benzoic acid

C11H11FO3 — CID 117300012

IUPAC5-fluoro-2-(4-oxobutan-2-yl)benzoic acid
SMILESCC(CC=O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H11FO3/c1-7(4-5-13)9-3-2-8(12)6-10(9)11(14)15/h2-3,5-7H,4H2,1H3,(H,14,15)
InChIKeyOVURRBDHBWELKX-UHFFFAOYSA-N
MW210.20 g/mol
LogP2.22
Rot. Bonds4

About 5-fluoro-2-(4-oxobutan-2-yl)benzoic acid

5-fluoro-2-(4-oxobutan-2-yl)benzoic acid (PubChem CID 117300012) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is 5-fluoro-2-(4-oxobutan-2-yl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(4-oxobutan-2-yl)benzoic acid
PubChem CID117300012
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name5-fluoro-2-(4-oxobutan-2-yl)benzoic acid
SMILESCC(CC=O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H11FO3/c1-7(4-5-13)9-3-2-8(12)6-10(9)11(14)15/h2-3,5-7H,4H2,1H3,(H,14,15)
InChIKeyOVURRBDHBWELKX-UHFFFAOYSA-N
XLogP2.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264
2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
CID 117328293
2-[(1R)-1-aminoprop-2-enyl]-5-fluorobenzoic acid
CID 130767258
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476
5-fluoro-2-(propan-2-ylsulfamoyl)benzoic acid
CID 68676666
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 170826303
3-(3-fluoro-5-methylphenyl)butanal
CID 117278356
2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid
CID 117383305
3-(2,3-difluoro-4-methylsulfanylphenyl)butanal
CID 117332602

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-oxobutan-2-yl)benzoic acid?
The IUPAC name of 5-fluoro-2-(4-oxobutan-2-yl)benzoic acid (CID 117300012) is 5-fluoro-2-(4-oxobutan-2-yl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(4-oxobutan-2-yl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(4-oxobutan-2-yl)benzoic acid is CC(CC=O)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(4-oxobutan-2-yl)benzoic acid?
The InChIKey is OVURRBDHBWELKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-7(4-5-13)9-3-2-8(12)6-10(9)11(14)15/h2-3,5-7H,4H2,1H3,(H,14,15).
What are the key properties of 5-fluoro-2-(4-oxobutan-2-yl)benzoic acid?
5-fluoro-2-(4-oxobutan-2-yl)benzoic acid has a molecular weight of 210.20 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-oxobutan-2-yl)benzoic acid is sourced from PubChem (CID 117300012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).