4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H13ClF3N3O2 — CID 114437913

IUPAC4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCCOC2)cnn1CC(F)(F)F
InChIInChI=1S/C11H13ClF3N3O2/c12-9-8(17-7-2-1-3-20-5-7)4-16-18(10(9)19)6-11(13,14)15/h4,7,17H,1-3,5-6H2
InChIKeyKPUZUJXRYZQGPU-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.05
Rot. Bonds3

About 4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114437913) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is 4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114437913
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Name4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCCOC2)cnn1CC(F)(F)F
InChIInChI=1S/C11H13ClF3N3O2/c12-9-8(17-7-2-1-3-20-5-7)4-16-18(10(9)19)6-11(13,14)15/h4,7,17H,1-3,5-6H2
InChIKeyKPUZUJXRYZQGPU-UHFFFAOYSA-N
XLogP2.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114437913) is 4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Cl)c(NC2CCCOC2)cnn1CC(F)(F)F.
What is the InChIKey of 4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is KPUZUJXRYZQGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2/c12-9-8(17-7-2-1-3-20-5-7)4-16-18(10(9)19)6-11(13,14)15/h4,7,17H,1-3,5-6H2.
What are the key properties of 4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 311.69 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(oxan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114437913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).