[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate

C13H12F2O3 — CID 167836585

IUPAC[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate
SMILESCC(OC(=O)C1CC1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2O3/c1-7(18-13(17)8-2-3-8)12(16)9-4-5-10(14)11(15)6-9/h4-8H,2-3H2,1H3
InChIKeyXDRVRBMCLJULKN-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.49
Rot. Bonds4

About [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate

[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate (PubChem CID 167836585) has the molecular formula C13H12F2O3 and a molecular weight of 254.23 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate
PubChem CID167836585
Molecular FormulaC13H12F2O3
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Name[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate
SMILESCC(OC(=O)C1CC1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2O3/c1-7(18-13(17)8-2-3-8)12(16)9-4-5-10(14)11(15)6-9/h4-8H,2-3H2,1H3
InChIKeyXDRVRBMCLJULKN-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41093873
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 42928873
(1-oxo-1-phenylpropan-2-yl) cyclopropanecarboxylate
CID 55319933
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635136
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635137
(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
CID 55375913
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793342
1-(3,4-difluorophenyl)-2-(oxan-2-ylmethoxy)propan-1-one
CID 43798954
[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 26201640
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187063
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 46644479
1-(3,4-difluorophenyl)-2-hexoxypropan-1-one
CID 43800697

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The IUPAC name of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate (CID 167836585) is [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate.
What is the SMILES notation for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The canonical SMILES for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate is CC(OC(=O)C1CC1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The InChIKey is XDRVRBMCLJULKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O3/c1-7(18-13(17)8-2-3-8)12(16)9-4-5-10(14)11(15)6-9/h4-8H,2-3H2,1H3.
What are the key properties of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate?
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate has a molecular weight of 254.23 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate is sourced from PubChem (CID 167836585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).