4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H13ClF3N3O2 — CID 114440496

IUPAC4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CC3CCC2O3)cnn1CC(F)(F)F
InChIInChI=1S/C12H13ClF3N3O2/c13-10-8(18-7-3-6-1-2-9(7)21-6)4-17-19(11(10)20)5-12(14,15)16/h4,6-7,9,18H,1-3,5H2
InChIKeyUDEHOSPBECJNPS-UHFFFAOYSA-N
MW323.70 g/mol
LogP2.19
Rot. Bonds3

About 4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114440496) has the molecular formula C12H13ClF3N3O2 and a molecular weight of 323.70 g/mol. Its IUPAC name is 4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114440496
Molecular FormulaC12H13ClF3N3O2
Molecular Weight323.70 g/mol
Exact Mass323.06
IUPAC Name4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CC3CCC2O3)cnn1CC(F)(F)F
InChIInChI=1S/C12H13ClF3N3O2/c13-10-8(18-7-3-6-1-2-9(7)21-6)4-17-19(11(10)20)5-12(14,15)16/h4,6-7,9,18H,1-3,5H2
InChIKeyUDEHOSPBECJNPS-UHFFFAOYSA-N
XLogP2.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114440496) is 4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Cl)c(NC2CC3CCC2O3)cnn1CC(F)(F)F.
What is the InChIKey of 4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is UDEHOSPBECJNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O2/c13-10-8(18-7-3-6-1-2-9(7)21-6)4-17-19(11(10)20)5-12(14,15)16/h4,6-7,9,18H,1-3,5H2.
What are the key properties of 4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 323.70 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114440496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).