ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate

C11H9F7O3 — CID 162536513

IUPACethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(F)=C(C(F)(F)F)C1C(F)(F)F
InChIInChI=1S/C11H9F7O3/c1-3-20-9(19)5-4(2)21-8(12)7(11(16,17)18)6(5)10(13,14)15/h6H,3H2,1-2H3
InChIKeyLNDVZTTUARQWNQ-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.78
Rot. Bonds2

About ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate

ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate (PubChem CID 162536513) has the molecular formula C11H9F7O3 and a molecular weight of 322.18 g/mol. Its IUPAC name is ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate
PubChem CID162536513
Molecular FormulaC11H9F7O3
Molecular Weight322.18 g/mol
Exact Mass322.04
IUPAC Nameethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(F)=C(C(F)(F)F)C1C(F)(F)F
InChIInChI=1S/C11H9F7O3/c1-3-20-9(19)5-4(2)21-8(12)7(11(16,17)18)6(5)10(13,14)15/h6H,3H2,1-2H3
InChIKeyLNDVZTTUARQWNQ-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate (CID 162536513) is ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(F)=C(C(F)(F)F)C1C(F)(F)F.
What is the InChIKey of ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate?
The InChIKey is LNDVZTTUARQWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F7O3/c1-3-20-9(19)5-4(2)21-8(12)7(11(16,17)18)6(5)10(13,14)15/h6H,3H2,1-2H3.
What are the key properties of ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate?
ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate has a molecular weight of 322.18 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-2-methyl-4,5-bis(trifluoromethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 162536513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).