6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one

C12H13F2NO — CID 167149888

IUPAC6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one
SMILESC=C/C=C\C(F)=C(/F)C1=C(C)CCC(=O)N1
InChIInChI=1S/C12H13F2NO/c1-3-4-5-9(13)11(14)12-8(2)6-7-10(16)15-12/h3-5H,1,6-7H2,2H3,(H,15,16)/b5-4-,11-9+
InChIKeyKXHKOBBNYLCONJ-JHGYFVHDSA-N
MW225.24 g/mol
LogP3.06
Rot. Bonds3

About 6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one

6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one (PubChem CID 167149888) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one
PubChem CID167149888
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one
SMILESC=C/C=C\C(F)=C(/F)C1=C(C)CCC(=O)N1
InChIInChI=1S/C12H13F2NO/c1-3-4-5-9(13)11(14)12-8(2)6-7-10(16)15-12/h3-5H,1,6-7H2,2H3,(H,15,16)/b5-4-,11-9+
InChIKeyKXHKOBBNYLCONJ-JHGYFVHDSA-N
XLogP3.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.06
H-Bond Donors ≤ 51
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 6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one?
The IUPAC name of 6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one (CID 167149888) is 6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one.
What is the SMILES notation for 6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one?
The canonical SMILES for 6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one is C=C/C=C\C(F)=C(/F)C1=C(C)CCC(=O)N1.
What is the InChIKey of 6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one?
The InChIKey is KXHKOBBNYLCONJ-JHGYFVHDSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-3-4-5-9(13)11(14)12-8(2)6-7-10(16)15-12/h3-5H,1,6-7H2,2H3,(H,15,16)/b5-4-,11-9+.
What are the key properties of 6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one?
6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one has a molecular weight of 225.24 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3Z)-1,2-difluorohexa-1,3,5-trienyl]-5-methyl-3,4-dihydro-1H-pyridin-2-one is sourced from PubChem (CID 167149888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).