ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate

C10H14F2O3 — CID 139466798

IUPACethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1CCC(F)(F)CCC1=O
InChIInChI=1S/C10H14F2O3/c1-2-15-9(14)7-3-5-10(11,12)6-4-8(7)13/h7H,2-6H2,1H3
InChIKeySFGNRGPUYYOEPI-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.94
Rot. Bonds2

About ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate

ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate (PubChem CID 139466798) has the molecular formula C10H14F2O3 and a molecular weight of 220.21 g/mol. Its IUPAC name is ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate
PubChem CID139466798
Molecular FormulaC10H14F2O3
Molecular Weight220.21 g/mol
Exact Mass220.09
IUPAC Nameethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1CCC(F)(F)CCC1=O
InChIInChI=1S/C10H14F2O3/c1-2-15-9(14)7-3-5-10(11,12)6-4-8(7)13/h7H,2-6H2,1H3
InChIKeySFGNRGPUYYOEPI-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate (CID 139466798) is ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate is CCOC(=O)C1CCC(F)(F)CCC1=O.
What is the InChIKey of ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate?
The InChIKey is SFGNRGPUYYOEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O3/c1-2-15-9(14)7-3-5-10(11,12)6-4-8(7)13/h7H,2-6H2,1H3.
What are the key properties of ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate?
ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate has a molecular weight of 220.21 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-difluoro-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 139466798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).