acetyl 2,3-difluorobenzoate

C9H6F2O3 — CID 150014142

IUPACacetyl 2,3-difluorobenzoate
SMILESCC(=O)OC(=O)c1cccc(F)c1F
InChIInChI=1S/C9H6F2O3/c1-5(12)14-9(13)6-3-2-4-7(10)8(6)11/h2-4H,1H3
InChIKeyDDXCBYLLYRMHRJ-UHFFFAOYSA-N
MW200.14 g/mol
LogP1.67
Rot. Bonds1

About acetyl 2,3-difluorobenzoate

acetyl 2,3-difluorobenzoate (PubChem CID 150014142) has the molecular formula C9H6F2O3 and a molecular weight of 200.14 g/mol. Its IUPAC name is acetyl 2,3-difluorobenzoate.

Molecular Properties

Compound Nameacetyl 2,3-difluorobenzoate
PubChem CID150014142
Molecular FormulaC9H6F2O3
Molecular Weight200.14 g/mol
Exact Mass200.03
IUPAC Nameacetyl 2,3-difluorobenzoate
SMILESCC(=O)OC(=O)c1cccc(F)c1F
InChIInChI=1S/C9H6F2O3/c1-5(12)14-9(13)6-3-2-4-7(10)8(6)11/h2-4H,1H3
InChIKeyDDXCBYLLYRMHRJ-UHFFFAOYSA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-difluorobenzoate
CID 2761174
[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010050
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
diacetyl 2-[[2,6-bis(acetyloxycarbonyl)phenyl]disulfanyl]benzene-1,3-dicarboxylate
CID 88531370
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
[tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate
CID 164890429
2,3-difluorobenzoyl bromide
CID 91168195
benzyl 2,3-difluorobenzoate
CID 62867579
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
(3,4-dimethylcyclohexyl) 2,3-difluorobenzoate
CID 64747133
(2,3-difluorophenyl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone
CID 57049068
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846

Frequently Asked Questions

What is the IUPAC name of acetyl 2,3-difluorobenzoate?
The IUPAC name of acetyl 2,3-difluorobenzoate (CID 150014142) is acetyl 2,3-difluorobenzoate.
What is the SMILES notation for acetyl 2,3-difluorobenzoate?
The canonical SMILES for acetyl 2,3-difluorobenzoate is CC(=O)OC(=O)c1cccc(F)c1F.
What is the InChIKey of acetyl 2,3-difluorobenzoate?
The InChIKey is DDXCBYLLYRMHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O3/c1-5(12)14-9(13)6-3-2-4-7(10)8(6)11/h2-4H,1H3.
What are the key properties of acetyl 2,3-difluorobenzoate?
acetyl 2,3-difluorobenzoate has a molecular weight of 200.14 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,3-difluorobenzoate is sourced from PubChem (CID 150014142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).