ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate

C16H17F3O3 — CID 132511482

IUPACethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate
SMILESCCOC(=O)C(F)(F)CC1(c2ccc(F)cc2)CCCC1=O
InChIInChI=1S/C16H17F3O3/c1-2-22-14(21)16(18,19)10-15(9-3-4-13(15)20)11-5-7-12(17)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyVBCBPDDBPYADEU-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.40
Rot. Bonds5

About ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate

ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate (PubChem CID 132511482) has the molecular formula C16H17F3O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate
PubChem CID132511482
Molecular FormulaC16H17F3O3
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Nameethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate
SMILESCCOC(=O)C(F)(F)CC1(c2ccc(F)cc2)CCCC1=O
InChIInChI=1S/C16H17F3O3/c1-2-22-14(21)16(18,19)10-15(9-3-4-13(15)20)11-5-7-12(17)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyVBCBPDDBPYADEU-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate (CID 132511482) is ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate is CCOC(=O)C(F)(F)CC1(c2ccc(F)cc2)CCCC1=O.
What is the InChIKey of ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate?
The InChIKey is VBCBPDDBPYADEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3/c1-2-22-14(21)16(18,19)10-15(9-3-4-13(15)20)11-5-7-12(17)8-6-11/h5-8H,2-4,9-10H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate?
ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate has a molecular weight of 314.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[1-(4-fluorophenyl)-2-oxocyclopentyl]propanoate is sourced from PubChem (CID 132511482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).