1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane

C14H20F3NO — CID 143157782

IUPAC1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane
SMILESC=C/C=C\C1=C(C)CN(C(=O)C(F)(F)F)CC1.CC
InChIInChI=1S/C12H14F3NO.C2H6/c1-3-4-5-10-6-7-16(8-9(10)2)11(17)12(13,14)15;1-2/h3-5H,1,6-8H2,2H3;1-2H3/b5-4-;
InChIKeyAXIJRUISOBCVGQ-MKWAYWHRSA-N
MW275.31 g/mol
LogP3.87
Rot. Bonds2

About 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane

1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane (PubChem CID 143157782) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane.

Molecular Properties

Compound Name1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane
PubChem CID143157782
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane
SMILESC=C/C=C\C1=C(C)CN(C(=O)C(F)(F)F)CC1.CC
InChIInChI=1S/C12H14F3NO.C2H6/c1-3-4-5-10-6-7-16(8-9(10)2)11(17)12(13,14)15;1-2/h3-5H,1,6-8H2,2H3;1-2H3/b5-4-;
InChIKeyAXIJRUISOBCVGQ-MKWAYWHRSA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane?
The IUPAC name of 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane (CID 143157782) is 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane.
What is the SMILES notation for 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane?
The canonical SMILES for 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane is C=C/C=C\C1=C(C)CN(C(=O)C(F)(F)F)CC1.CC.
What is the InChIKey of 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane?
The InChIKey is AXIJRUISOBCVGQ-MKWAYWHRSA-N. The full InChI is InChI=1S/C12H14F3NO.C2H6/c1-3-4-5-10-6-7-16(8-9(10)2)11(17)12(13,14)15;1-2/h3-5H,1,6-8H2,2H3;1-2H3/b5-4-;.
What are the key properties of 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane?
1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane has a molecular weight of 275.31 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone;ethane is sourced from PubChem (CID 143157782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).