4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one

C19H20F3N3O — CID 142888592

IUPAC4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(C(F)(F)F)ccc1=O.Cn1cnc(C2C=CC/C=C\C=C/2)c1
InChIInChI=1S/C12H14N2.C7H6F3NO/c1-14-9-12(13-10-14)11-7-5-3-2-4-6-8-11;1-11-4-5(7(8,9)10)2-3-6(11)12/h2-3,5-11H,4H2,1H3;2-4H,1H3/b3-2-,7-5-,8-6?;
InChIKeyQLYXESPKBOIPOV-XOXWXFDISA-N
MW363.38 g/mol
LogP3.98
Rot. Bonds1

About 4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one

4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 142888592) has the molecular formula C19H20F3N3O and a molecular weight of 363.38 g/mol. Its IUPAC name is 4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one
PubChem CID142888592
Molecular FormulaC19H20F3N3O
Molecular Weight363.38 g/mol
Exact Mass363.16
IUPAC Name4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(C(F)(F)F)ccc1=O.Cn1cnc(C2C=CC/C=C\C=C/2)c1
InChIInChI=1S/C12H14N2.C7H6F3NO/c1-14-9-12(13-10-14)11-7-5-3-2-4-6-8-11;1-11-4-5(7(8,9)10)2-3-6(11)12/h2-3,5-11H,4H2,1H3;2-4H,1H3/b3-2-,7-5-,8-6?;
InChIKeyQLYXESPKBOIPOV-XOXWXFDISA-N
XLogP3.98
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one (CID 142888592) is 4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one is Cn1cc(C(F)(F)F)ccc1=O.Cn1cnc(C2C=CC/C=C\C=C/2)c1.
What is the InChIKey of 4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is QLYXESPKBOIPOV-XOXWXFDISA-N. The full InChI is InChI=1S/C12H14N2.C7H6F3NO/c1-14-9-12(13-10-14)11-7-5-3-2-4-6-8-11;1-11-4-5(7(8,9)10)2-3-6(11)12/h2-3,5-11H,4H2,1H3;2-4H,1H3/b3-2-,7-5-,8-6?;.
What are the key properties of 4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one?
4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 363.38 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4Z)-cycloocta-2,4,7-trien-1-yl]-1-methylimidazole;1-methyl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 142888592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).