3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal

C17H22F3NO2 — CID 72658670

IUPAC3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal
SMILESCC(=CC=O)c1cc(C(C)C)nc(C(C)C)c1OCC(F)(F)F
InChIInChI=1S/C17H22F3NO2/c1-10(2)14-8-13(12(5)6-7-22)16(15(21-14)11(3)4)23-9-17(18,19)20/h6-8,10-11H,9H2,1-5H3
InChIKeyRUWLKYDCAAPANM-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.87
Rot. Bonds6

About 3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal

3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal (PubChem CID 72658670) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal
PubChem CID72658670
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal
SMILESCC(=CC=O)c1cc(C(C)C)nc(C(C)C)c1OCC(F)(F)F
InChIInChI=1S/C17H22F3NO2/c1-10(2)14-8-13(12(5)6-7-22)16(15(21-14)11(3)4)23-9-17(18,19)20/h6-8,10-11H,9H2,1-5H3
InChIKeyRUWLKYDCAAPANM-UHFFFAOYSA-N
XLogP4.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal?
The IUPAC name of 3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal (CID 72658670) is 3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal?
The canonical SMILES for 3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal is CC(=CC=O)c1cc(C(C)C)nc(C(C)C)c1OCC(F)(F)F.
What is the InChIKey of 3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal?
The InChIKey is RUWLKYDCAAPANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-10(2)14-8-13(12(5)6-7-22)16(15(21-14)11(3)4)23-9-17(18,19)20/h6-8,10-11H,9H2,1-5H3.
What are the key properties of 3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal?
3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal has a molecular weight of 329.36 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)-3-(2,2,2-trifluoroethoxy)-4-pyridinyl]but-2-enal is sourced from PubChem (CID 72658670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).