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

C12H14F3NO — CID 143157783

IUPAC1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESC=C/C=C\C1=C(C)CN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H14F3NO/c1-3-4-5-10-6-7-16(8-9(10)2)11(17)12(13,14)15/h3-5H,1,6-8H2,2H3/b5-4-
InChIKeyJHUVVJDTTWIYAL-PLNGDYQASA-N
MW245.24 g/mol
LogP2.84
Rot. Bonds2

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

1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 143157783) has the molecular formula C12H14F3NO and a molecular weight of 245.24 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.

Molecular Properties

Compound Name1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone
PubChem CID143157783
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone
SMILESC=C/C=C\C1=C(C)CN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H14F3NO/c1-3-4-5-10-6-7-16(8-9(10)2)11(17)12(13,14)15/h3-5H,1,6-8H2,2H3/b5-4-
InChIKeyJHUVVJDTTWIYAL-PLNGDYQASA-N
XLogP2.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.84
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?
The IUPAC name of 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone (CID 143157783) is 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone.
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?
The canonical SMILES for 1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone is C=C/C=C\C1=C(C)CN(C(=O)C(F)(F)F)CC1.
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?
The InChIKey is JHUVVJDTTWIYAL-PLNGDYQASA-N. The full InChI is InChI=1S/C12H14F3NO/c1-3-4-5-10-6-7-16(8-9(10)2)11(17)12(13,14)15/h3-5H,1,6-8H2,2H3/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?
1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 245.24 g/mol, XLogP of 2.84, 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 is sourced from PubChem (CID 143157783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).