[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate

C12H12F2O3 — CID 146010050

IUPAC[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1cccc(F)c1F
InChIInChI=1S/C12H12F2O3/c1-7(15)17-12(2,3)11(16)8-5-4-6-9(13)10(8)14/h4-6H,1-3H3
InChIKeyXWXPXRWWWJUTHT-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.49
Rot. Bonds3

About [1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate

[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 146010050) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is [1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID146010050
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1cccc(F)c1F
InChIInChI=1S/C12H12F2O3/c1-7(15)17-12(2,3)11(16)8-5-4-6-9(13)10(8)14/h4-6H,1-3H3
InChIKeyXWXPXRWWWJUTHT-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-chloro-3-fluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146009843
[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate
CID 146009028
acetyl 2,3-difluorobenzoate
CID 150014142
methyl 2-(2-acetyloxy-2-methylpropanoyl)benzoate
CID 146010999
2-amino-3-(2,3-difluorophenyl)-2-methyl-3-oxopropanoic acid
CID 68606169
[2-methyl-1-oxo-1-(3,4,5-trifluorophenyl)propan-2-yl] acetate
CID 146008063
2-amino-2-cyclopropyl-1-(2,3-difluorophenyl)propan-1-one
CID 116558403
ethyl 2,3-difluorobenzoate
CID 2761174
1-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105101809
methyl 2,2-bis(2,3-difluorophenyl)-2-hydroxyacetate
CID 22574219
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303
N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine
CID 174890711

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate (CID 146010050) is [1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)c1cccc(F)c1F.
What is the InChIKey of [1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is XWXPXRWWWJUTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-7(15)17-12(2,3)11(16)8-5-4-6-9(13)10(8)14/h4-6H,1-3H3.
What are the key properties of [1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate?
[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 242.22 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 146010050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).