ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate

C16H16F3NO4 — CID 10337480

IUPACethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate
SMILESCCOC(=O)c1cc(F)c(C(C#N)C(=O)OC(C)(C)C)c(F)c1F
InChIInChI=1S/C16H16F3NO4/c1-5-23-14(21)8-6-10(17)11(13(19)12(8)18)9(7-20)15(22)24-16(2,3)4/h6,9H,5H2,1-4H3
InChIKeyGTKQSKJGVKZAAA-UHFFFAOYSA-N
MW343.30 g/mol
LogP3.23
Rot. Bonds4

About ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate

ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate (PubChem CID 10337480) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate
PubChem CID10337480
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Nameethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate
SMILESCCOC(=O)c1cc(F)c(C(C#N)C(=O)OC(C)(C)C)c(F)c1F
InChIInChI=1S/C16H16F3NO4/c1-5-23-14(21)8-6-10(17)11(13(19)12(8)18)9(7-20)15(22)24-16(2,3)4/h6,9H,5H2,1-4H3
InChIKeyGTKQSKJGVKZAAA-UHFFFAOYSA-N
XLogP3.23
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate?
The IUPAC name of ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate (CID 10337480) is ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate.
What is the SMILES notation for ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate?
The canonical SMILES for ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate is CCOC(=O)c1cc(F)c(C(C#N)C(=O)OC(C)(C)C)c(F)c1F.
What is the InChIKey of ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate?
The InChIKey is GTKQSKJGVKZAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-5-23-14(21)8-6-10(17)11(13(19)12(8)18)9(7-20)15(22)24-16(2,3)4/h6,9H,5H2,1-4H3.
What are the key properties of ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate?
ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate has a molecular weight of 343.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3,5-trifluorobenzoate is sourced from PubChem (CID 10337480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).