5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one

C14H14FNO2 — CID 143329584

IUPAC5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one
SMILESC#CC(/C=C\C(O)=C/C)n1cc(CF)ccc1=O
InChIInChI=1S/C14H14FNO2/c1-3-12(6-7-13(17)4-2)16-10-11(9-15)5-8-14(16)18/h1,4-8,10,12,17H,9H2,2H3/b7-6-,13-4+
InChIKeyFATXGAPWAOMTKU-UCPAGOOESA-N
MW247.27 g/mol
LogP2.51
Rot. Bonds4

About 5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one

5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one (PubChem CID 143329584) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one.

Molecular Properties

Compound Name5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one
PubChem CID143329584
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one
SMILESC#CC(/C=C\C(O)=C/C)n1cc(CF)ccc1=O
InChIInChI=1S/C14H14FNO2/c1-3-12(6-7-13(17)4-2)16-10-11(9-15)5-8-14(16)18/h1,4-8,10,12,17H,9H2,2H3/b7-6-,13-4+
InChIKeyFATXGAPWAOMTKU-UCPAGOOESA-N
XLogP2.51
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one?
The IUPAC name of 5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one (CID 143329584) is 5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one.
What is the SMILES notation for 5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one?
The canonical SMILES for 5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one is C#CC(/C=C\C(O)=C/C)n1cc(CF)ccc1=O.
What is the InChIKey of 5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one?
The InChIKey is FATXGAPWAOMTKU-UCPAGOOESA-N. The full InChI is InChI=1S/C14H14FNO2/c1-3-12(6-7-13(17)4-2)16-10-11(9-15)5-8-14(16)18/h1,4-8,10,12,17H,9H2,2H3/b7-6-,13-4+.
What are the key properties of 5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one?
5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one has a molecular weight of 247.27 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-1-[(4Z,6E)-6-hydroxyocta-4,6-dien-1-yn-3-yl]pyridin-2-one is sourced from PubChem (CID 143329584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).