N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide

C11H13ClF3N3O — CID 107492065

IUPACN-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide
SMILESCc1cc(C(=O)N(CCCl)CC(F)(F)F)c(C)nn1
InChIInChI=1S/C11H13ClF3N3O/c1-7-5-9(8(2)17-16-7)10(19)18(4-3-12)6-11(13,14)15/h5H,3-4,6H2,1-2H3
InChIKeyAMBYABSVJYWDOX-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.34
Rot. Bonds4

About N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide

N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide (PubChem CID 107492065) has the molecular formula C11H13ClF3N3O and a molecular weight of 295.69 g/mol. Its IUPAC name is N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide
PubChem CID107492065
Molecular FormulaC11H13ClF3N3O
Molecular Weight295.69 g/mol
Exact Mass295.07
IUPAC NameN-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide
SMILESCc1cc(C(=O)N(CCCl)CC(F)(F)F)c(C)nn1
InChIInChI=1S/C11H13ClF3N3O/c1-7-5-9(8(2)17-16-7)10(19)18(4-3-12)6-11(13,14)15/h5H,3-4,6H2,1-2H3
InChIKeyAMBYABSVJYWDOX-UHFFFAOYSA-N
XLogP2.34
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide?
The IUPAC name of N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide (CID 107492065) is N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide is Cc1cc(C(=O)N(CCCl)CC(F)(F)F)c(C)nn1.
What is the InChIKey of N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide?
The InChIKey is AMBYABSVJYWDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O/c1-7-5-9(8(2)17-16-7)10(19)18(4-3-12)6-11(13,14)15/h5H,3-4,6H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide?
N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide has a molecular weight of 295.69 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3,6-dimethyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 107492065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).