diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate

C14H16F3NO4 — CID 118627298

IUPACdiethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(C(F)(F)F)cc(C)n1
InChIInChI=1S/C14H16F3NO4/c1-4-21-12(19)11(13(20)22-5-2)10-7-9(14(15,16)17)6-8(3)18-10/h6-7,11H,4-5H2,1-3H3
InChIKeyREISYUSRUJFFDV-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.62
Rot. Bonds5

About diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate

diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate (PubChem CID 118627298) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate
PubChem CID118627298
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Namediethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(C(F)(F)F)cc(C)n1
InChIInChI=1S/C14H16F3NO4/c1-4-21-12(19)11(13(20)22-5-2)10-7-9(14(15,16)17)6-8(3)18-10/h6-7,11H,4-5H2,1-3H3
InChIKeyREISYUSRUJFFDV-UHFFFAOYSA-N
XLogP2.62
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate?
The IUPAC name of diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate (CID 118627298) is diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate.
What is the SMILES notation for diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate?
The canonical SMILES for diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1cc(C(F)(F)F)cc(C)n1.
What is the InChIKey of diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate?
The InChIKey is REISYUSRUJFFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-4-21-12(19)11(13(20)22-5-2)10-7-9(14(15,16)17)6-8(3)18-10/h6-7,11H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate?
diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate has a molecular weight of 319.28 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]propanedioate is sourced from PubChem (CID 118627298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).