ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate

C10H12ClFO3 — CID 142490362

IUPACethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate
SMILESCCOC(=O)COC1=CCC(Cl)C(F)=C1
InChIInChI=1S/C10H12ClFO3/c1-2-14-10(13)6-15-7-3-4-8(11)9(12)5-7/h3,5,8H,2,4,6H2,1H3
InChIKeyRSUYWWLPGUVPMX-UHFFFAOYSA-N
MW234.65 g/mol
LogP2.31
Rot. Bonds4

About ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate

ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate (PubChem CID 142490362) has the molecular formula C10H12ClFO3 and a molecular weight of 234.65 g/mol. Its IUPAC name is ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate
PubChem CID142490362
Molecular FormulaC10H12ClFO3
Molecular Weight234.65 g/mol
Exact Mass234.05
IUPAC Nameethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate
SMILESCCOC(=O)COC1=CCC(Cl)C(F)=C1
InChIInChI=1S/C10H12ClFO3/c1-2-14-10(13)6-15-7-3-4-8(11)9(12)5-7/h3,5,8H,2,4,6H2,1H3
InChIKeyRSUYWWLPGUVPMX-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.65
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate?
The IUPAC name of ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate (CID 142490362) is ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate?
The canonical SMILES for ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate is CCOC(=O)COC1=CCC(Cl)C(F)=C1.
What is the InChIKey of ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate?
The InChIKey is RSUYWWLPGUVPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO3/c1-2-14-10(13)6-15-7-3-4-8(11)9(12)5-7/h3,5,8H,2,4,6H2,1H3.
What are the key properties of ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate?
ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate has a molecular weight of 234.65 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-5-fluorocyclohexa-1,5-dien-1-yl)oxyacetate is sourced from PubChem (CID 142490362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).