ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate

C13H15F3O3 — CID 15530339

IUPACethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC2C=CCCC2C1
InChIInChI=1S/C13H15F3O3/c1-2-18-12(17)9-7-8-5-3-4-6-10(8)19-11(9)13(14,15)16/h4,6,8,10H,2-3,5,7H2,1H3
InChIKeyICQOVCTUJPIWMU-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.12
Rot. Bonds2

About ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate

ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate (PubChem CID 15530339) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate
PubChem CID15530339
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Nameethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)OC2C=CCCC2C1
InChIInChI=1S/C13H15F3O3/c1-2-18-12(17)9-7-8-5-3-4-6-10(8)19-11(9)13(14,15)16/h4,6,8,10H,2-3,5,7H2,1H3
InChIKeyICQOVCTUJPIWMU-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(trifluoromethyl)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate
CID 101064087
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
CID 141639092
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]cyclohexyl] 4-(4,4,4-trifluorobutoxy)cyclohexane-1-carboxylate
CID 153411367
6,7,8,9,9a,10-hexahydro-5aH-pyrano[4,3-b]chromen-1-one
CID 54053914
3-[1-(Oxan-2-yl)butan-2-yl]pyran-2-one
CID 141810991
(1R,9R)-5-methyl-4,8-dioxatricyclo[7.3.1.02,7]trideca-2(7),5,10-trien-3-one
CID 177566930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate (CID 15530339) is ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(C(F)(F)F)OC2C=CCCC2C1.
What is the InChIKey of ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate?
The InChIKey is ICQOVCTUJPIWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-2-18-12(17)9-7-8-5-3-4-6-10(8)19-11(9)13(14,15)16/h4,6,8,10H,2-3,5,7H2,1H3.
What are the key properties of ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate?
ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 15530339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).