2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid

C11H10F2O3 — CID 117328293

IUPAC2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
SMILESCC(CC=O)c1cc(F)c(F)c(C(=O)O)c1
InChIInChI=1S/C11H10F2O3/c1-6(2-3-14)7-4-8(11(15)16)10(13)9(12)5-7/h3-6H,2H2,1H3,(H,15,16)
InChIKeyKYOZLYCUMZLLFV-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.36
Rot. Bonds4

About 2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid

2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid (PubChem CID 117328293) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is 2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
PubChem CID117328293
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
SMILESCC(CC=O)c1cc(F)c(F)c(C(=O)O)c1
InChIInChI=1S/C11H10F2O3/c1-6(2-3-14)7-4-8(11(15)16)10(13)9(12)5-7/h3-6H,2H2,1H3,(H,15,16)
InChIKeyKYOZLYCUMZLLFV-UHFFFAOYSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.36
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-difluoro-5-(1-hydroxypropan-2-yl)benzoic acid
CID 117307716
3-(3,4-difluoro-5-methylphenyl)butanal
CID 117287779
2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid
CID 117348574
3-(3,5-difluoro-4-methylsulfanylphenyl)butanal
CID 117332601
5-fluoro-2-(4-oxobutan-2-yl)benzoic acid
CID 117300012
methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate
CID 117340588
3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal
CID 117307817
3-(3-fluoro-5-methylphenyl)butanal
CID 117278356
2-amino-1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone
CID 117303848
2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid
CID 131163051
2,3-difluoro-5-hydroxybenzoic acid
CID 26596765
3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid
CID 117329855

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid?
The IUPAC name of 2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid (CID 117328293) is 2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid.
What is the SMILES notation for 2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid?
The canonical SMILES for 2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid is CC(CC=O)c1cc(F)c(F)c(C(=O)O)c1.
What is the InChIKey of 2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid?
The InChIKey is KYOZLYCUMZLLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-6(2-3-14)7-4-8(11(15)16)10(13)9(12)5-7/h3-6H,2H2,1H3,(H,15,16).
What are the key properties of 2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid?
2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid has a molecular weight of 228.19 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid is sourced from PubChem (CID 117328293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).