ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate

C12H13F3O3 — CID 101064087

IUPACethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC2C=CCC2C1
InChIInChI=1S/C12H13F3O3/c1-2-17-11(16)8-6-7-4-3-5-9(7)18-10(8)12(13,14)15/h3,5,7,9H,2,4,6H2,1H3
InChIKeyLNOKNPSRVWLMLT-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.73
Rot. Bonds2

About ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate

ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate (PubChem CID 101064087) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate
PubChem CID101064087
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Nameethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC2C=CCC2C1
InChIInChI=1S/C12H13F3O3/c1-2-17-11(16)8-6-7-4-3-5-9(7)18-10(8)12(13,14)15/h3,5,7,9H,2,4,6H2,1H3
InChIKeyLNOKNPSRVWLMLT-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate (CID 101064087) is ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate is CCOC(=O)C1=C(C(F)(F)F)OC2C=CCC2C1.
What is the InChIKey of ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate?
The InChIKey is LNOKNPSRVWLMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-2-17-11(16)8-6-7-4-3-5-9(7)18-10(8)12(13,14)15/h3,5,7,9H,2,4,6H2,1H3.
What are the key properties of ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate?
ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate has a molecular weight of 262.23 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate is sourced from PubChem (CID 101064087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).