5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one

C19H20F3NO4 — CID 142795634

IUPAC5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one
SMILESCOCCOCc1nc(C(F)(F)F)ccc1C(=O)C12C=CC(=O)C(CC1)C2
InChIInChI=1S/C19H20F3NO4/c1-26-8-9-27-11-14-13(2-3-16(23-14)19(20,21)22)17(25)18-6-4-12(10-18)15(24)5-7-18/h2-3,5,7,12H,4,6,8-11H2,1H3
InChIKeyDBTJGFBUUAYSPB-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.37
Rot. Bonds7

About 5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one

5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one (PubChem CID 142795634) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is 5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one
PubChem CID142795634
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one
SMILESCOCCOCc1nc(C(F)(F)F)ccc1C(=O)C12C=CC(=O)C(CC1)C2
InChIInChI=1S/C19H20F3NO4/c1-26-8-9-27-11-14-13(2-3-16(23-14)19(20,21)22)17(25)18-6-4-12(10-18)15(24)5-7-18/h2-3,5,7,12H,4,6,8-11H2,1H3
InChIKeyDBTJGFBUUAYSPB-UHFFFAOYSA-N
XLogP3.37
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one (CID 142795634) is 5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one is COCCOCc1nc(C(F)(F)F)ccc1C(=O)C12C=CC(=O)C(CC1)C2.
What is the InChIKey of 5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is DBTJGFBUUAYSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4/c1-26-8-9-27-11-14-13(2-3-16(23-14)19(20,21)22)17(25)18-6-4-12(10-18)15(24)5-7-18/h2-3,5,7,12H,4,6,8-11H2,1H3.
What are the key properties of 5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one?
5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 383.37 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 142795634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).