4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one

C10H13ClF2O — CID 10609110

IUPAC4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one
SMILESCCCC1=C(CC)C(Cl)C(F)(F)C1=O
InChIInChI=1S/C10H13ClF2O/c1-3-5-7-6(4-2)8(11)10(12,13)9(7)14/h8H,3-5H2,1-2H3
InChIKeyJHLAEQPVURHMEF-UHFFFAOYSA-N
MW222.66 g/mol
LogP3.32
Rot. Bonds3

About 4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one

4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one (PubChem CID 10609110) has the molecular formula C10H13ClF2O and a molecular weight of 222.66 g/mol. Its IUPAC name is 4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one
PubChem CID10609110
Molecular FormulaC10H13ClF2O
Molecular Weight222.66 g/mol
Exact Mass222.06
IUPAC Name4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one
SMILESCCCC1=C(CC)C(Cl)C(F)(F)C1=O
InChIInChI=1S/C10H13ClF2O/c1-3-5-7-6(4-2)8(11)10(12,13)9(7)14/h8H,3-5H2,1-2H3
InChIKeyJHLAEQPVURHMEF-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.66
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one?
The IUPAC name of 4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one (CID 10609110) is 4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one.
What is the SMILES notation for 4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one?
The canonical SMILES for 4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one is CCCC1=C(CC)C(Cl)C(F)(F)C1=O.
What is the InChIKey of 4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one?
The InChIKey is JHLAEQPVURHMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF2O/c1-3-5-7-6(4-2)8(11)10(12,13)9(7)14/h8H,3-5H2,1-2H3.
What are the key properties of 4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one?
4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one has a molecular weight of 222.66 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-5,5-difluoro-2-propylcyclopent-2-en-1-one is sourced from PubChem (CID 10609110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).