2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile

C18H12F4N2O2 — CID 13007164

IUPAC2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile
SMILESC#CC(C)Oc1cc(-n2cc(C)c(C(F)(F)F)cc2=O)c(F)cc1C#N
InChIInChI=1S/C18H12F4N2O2/c1-4-11(3)26-16-7-15(14(19)5-12(16)8-23)24-9-10(2)13(6-17(24)25)18(20,21)22/h1,5-7,9,11H,2-3H3
InChIKeyKUSXVGZEEWKXDM-UHFFFAOYSA-N
MW364.30 g/mol
LogP3.58
Rot. Bonds3

About 2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile

2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile (PubChem CID 13007164) has the molecular formula C18H12F4N2O2 and a molecular weight of 364.30 g/mol. Its IUPAC name is 2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile
PubChem CID13007164
Molecular FormulaC18H12F4N2O2
Molecular Weight364.30 g/mol
Exact Mass364.08
IUPAC Name2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile
SMILESC#CC(C)Oc1cc(-n2cc(C)c(C(F)(F)F)cc2=O)c(F)cc1C#N
InChIInChI=1S/C18H12F4N2O2/c1-4-11(3)26-16-7-15(14(19)5-12(16)8-23)24-9-10(2)13(6-17(24)25)18(20,21)22/h1,5-7,9,11H,2-3H3
InChIKeyKUSXVGZEEWKXDM-UHFFFAOYSA-N
XLogP3.58
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile?
The IUPAC name of 2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile (CID 13007164) is 2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile.
What is the SMILES notation for 2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile?
The canonical SMILES for 2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile is C#CC(C)Oc1cc(-n2cc(C)c(C(F)(F)F)cc2=O)c(F)cc1C#N.
What is the InChIKey of 2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile?
The InChIKey is KUSXVGZEEWKXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O2/c1-4-11(3)26-16-7-15(14(19)5-12(16)8-23)24-9-10(2)13(6-17(24)25)18(20,21)22/h1,5-7,9,11H,2-3H3.
What are the key properties of 2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile?
2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile has a molecular weight of 364.30 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-yn-2-yloxy-5-fluoro-4-[5-methyl-2-oxo-4-(trifluoromethyl)-1-pyridinyl]benzonitrile is sourced from PubChem (CID 13007164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).