1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone

C13H14F2N2O2 — CID 123830203

IUPAC1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone
SMILESCC=C(/C=N/C)Oc1cc(C(C)=O)nc(C(F)F)c1
InChIInChI=1S/C13H14F2N2O2/c1-4-9(7-16-3)19-10-5-11(8(2)18)17-12(6-10)13(14)15/h4-7,13H,1-3H3/b9-4?,16-7+
InChIKeyULOUZHRPOUHYPA-LSUBDCPFSA-N
MW268.26 g/mol
LogP3.20
Rot. Bonds5

About 1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone

1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone (PubChem CID 123830203) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone
PubChem CID123830203
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone
SMILESCC=C(/C=N/C)Oc1cc(C(C)=O)nc(C(F)F)c1
InChIInChI=1S/C13H14F2N2O2/c1-4-9(7-16-3)19-10-5-11(8(2)18)17-12(6-10)13(14)15/h4-7,13H,1-3H3/b9-4?,16-7+
InChIKeyULOUZHRPOUHYPA-LSUBDCPFSA-N
XLogP3.20
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-acetyl-6-(difluoromethyl)-4-pyridinyl] carbamate
CID 175332830
1-[4-(1-ethyliminobut-2-en-2-yloxy)-6-methyl-2-pyridinyl]ethanone
CID 123394231
6-(difluoromethyl)-4-fluoropyridine-2-carbonyl chloride
CID 130096534
6-(difluoromethyl)-4-iodopyridine-2-carboxamide
CID 118809129
CID 67900504
CID 67900504
ethyl 6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134664341
tris(4-propan-2-yloxypyridine-2,6-dicarboxylate);bis(terbium(3+))
CID 173019668
1-[4-(difluoromethyl)-1,3-oxazol-2-yl]ethanone
CID 84764295
4-amino-6-(difluoromethyl)-3-methoxypyridine-2-carboxylate
CID 152778193
4-(bromomethyl)-6-(difluoromethyl)pyridine-2-carboxylic acid
CID 130098211
ethane;N-methyl-4-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]oxypyridine-2-carboxamide
CID 142886721
2-(difluoromethyl)-6-methylpyridine-4-carboxylic acid
CID 118854402

Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone (CID 123830203) is 1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone is CC=C(/C=N/C)Oc1cc(C(C)=O)nc(C(F)F)c1.
What is the InChIKey of 1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone?
The InChIKey is ULOUZHRPOUHYPA-LSUBDCPFSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-4-9(7-16-3)19-10-5-11(8(2)18)17-12(6-10)13(14)15/h4-7,13H,1-3H3/b9-4?,16-7+.
What are the key properties of 1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone?
1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone has a molecular weight of 268.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethyl)-4-(1-methyliminobut-2-en-2-yloxy)-2-pyridinyl]ethanone is sourced from PubChem (CID 123830203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).