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

C17H23F2NO2 — CID 72658672

IUPAC3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal
SMILESCC(=CC=O)c1cc(C(C)C)nc(C(C)C)c1OCC(F)F
InChIInChI=1S/C17H23F2NO2/c1-10(2)14-8-13(12(5)6-7-21)17(22-9-15(18)19)16(20-14)11(3)4/h6-8,10-11,15H,9H2,1-5H3
InChIKeyVOMFZFAQSDNSLA-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.57
Rot. Bonds7

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

3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal (PubChem CID 72658672) has the molecular formula C17H23F2NO2 and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal
PubChem CID72658672
Molecular FormulaC17H23F2NO2
Molecular Weight311.37 g/mol
Exact Mass311.17
IUPAC Name3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal
SMILESCC(=CC=O)c1cc(C(C)C)nc(C(C)C)c1OCC(F)F
InChIInChI=1S/C17H23F2NO2/c1-10(2)14-8-13(12(5)6-7-21)17(22-9-15(18)19)16(20-14)11(3)4/h6-8,10-11,15H,9H2,1-5H3
InChIKeyVOMFZFAQSDNSLA-UHFFFAOYSA-N
XLogP4.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.57
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-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal?
The IUPAC name of 3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal (CID 72658672) is 3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal.
What is the SMILES notation for 3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal?
The canonical SMILES for 3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal is CC(=CC=O)c1cc(C(C)C)nc(C(C)C)c1OCC(F)F.
What is the InChIKey of 3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal?
The InChIKey is VOMFZFAQSDNSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO2/c1-10(2)14-8-13(12(5)6-7-21)17(22-9-15(18)19)16(20-14)11(3)4/h6-8,10-11,15H,9H2,1-5H3.
What are the key properties of 3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal?
3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal has a molecular weight of 311.37 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethoxy)-2,6-di(propan-2-yl)-4-pyridinyl]but-2-enal is sourced from PubChem (CID 72658672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).