2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

C17H9F6N3O3 — CID 56933439

IUPAC2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(-n3ncc(C(F)(F)F)c(C)c3=O)cc21
InChIInChI=1S/C17H9F6N3O3/c1-3-4-25-12-6-11(10(18)5-13(12)29-17(22,23)15(25)28)26-14(27)8(2)9(7-24-26)16(19,20)21/h1,5-7H,4H2,2H3
InChIKeyZHRMWJSQJKJBRO-UHFFFAOYSA-N
MW417.27 g/mol
LogP2.65
Rot. Bonds2

About 2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 56933439) has the molecular formula C17H9F6N3O3 and a molecular weight of 417.27 g/mol. Its IUPAC name is 2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID56933439
Molecular FormulaC17H9F6N3O3
Molecular Weight417.27 g/mol
Exact Mass417.05
IUPAC Name2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(-n3ncc(C(F)(F)F)c(C)c3=O)cc21
InChIInChI=1S/C17H9F6N3O3/c1-3-4-25-12-6-11(10(18)5-13(12)29-17(22,23)15(25)28)26-14(27)8(2)9(7-24-26)16(19,20)21/h1,5-7H,4H2,2H3
InChIKeyZHRMWJSQJKJBRO-UHFFFAOYSA-N
XLogP2.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 56933439) is 2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)C(F)(F)Oc2cc(F)c(-n3ncc(C(F)(F)F)c(C)c3=O)cc21.
What is the InChIKey of 2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is ZHRMWJSQJKJBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6N3O3/c1-3-4-25-12-6-11(10(18)5-13(12)29-17(22,23)15(25)28)26-14(27)8(2)9(7-24-26)16(19,20)21/h1,5-7H,4H2,2H3.
What are the key properties of 2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 417.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 56933439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).