ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate

C12H15FO2 — CID 137487746

IUPACethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)C1=C(F)C=CC(CC)=CC1
InChIInChI=1S/C12H15FO2/c1-3-9-5-7-10(11(13)8-6-9)12(14)15-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyJYUUXTMGSSGTPY-UHFFFAOYSA-N
MW210.25 g/mol
LogP3.07
Rot. Bonds3

About ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate

ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 137487746) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate
PubChem CID137487746
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Nameethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)C1=C(F)C=CC(CC)=CC1
InChIInChI=1S/C12H15FO2/c1-3-9-5-7-10(11(13)8-6-9)12(14)15-4-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyJYUUXTMGSSGTPY-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate (CID 137487746) is ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate is CCOC(=O)C1=C(F)C=CC(CC)=CC1.
What is the InChIKey of ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is JYUUXTMGSSGTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-3-9-5-7-10(11(13)8-6-9)12(14)15-4-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate?
ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 210.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-fluorocyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 137487746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).