ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate

C8H7F3O3 — CID 152518787

IUPACethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate
SMILESCCOC(=O)C1OC=C(F)C(F)=C1F
InChIInChI=1S/C8H7F3O3/c1-2-13-8(12)7-6(11)5(10)4(9)3-14-7/h3,7H,2H2,1H3
InChIKeyYHBWBAOSUTVDIE-UHFFFAOYSA-N
MW208.13 g/mol
LogP1.91
Rot. Bonds2

About ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate

ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate (PubChem CID 152518787) has the molecular formula C8H7F3O3 and a molecular weight of 208.13 g/mol. Its IUPAC name is ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate
PubChem CID152518787
Molecular FormulaC8H7F3O3
Molecular Weight208.13 g/mol
Exact Mass208.03
IUPAC Nameethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate
SMILESCCOC(=O)C1OC=C(F)C(F)=C1F
InChIInChI=1S/C8H7F3O3/c1-2-13-8(12)7-6(11)5(10)4(9)3-14-7/h3,7H,2H2,1H3
InChIKeyYHBWBAOSUTVDIE-UHFFFAOYSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate?
The IUPAC name of ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate (CID 152518787) is ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate.
What is the SMILES notation for ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate?
The canonical SMILES for ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate is CCOC(=O)C1OC=C(F)C(F)=C1F.
What is the InChIKey of ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate?
The InChIKey is YHBWBAOSUTVDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3/c1-2-13-8(12)7-6(11)5(10)4(9)3-14-7/h3,7H,2H2,1H3.
What are the key properties of ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate?
ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate has a molecular weight of 208.13 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,5-trifluoro-2H-pyran-2-carboxylate is sourced from PubChem (CID 152518787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).