N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide

C12H15BrF3N3O — CID 107492535

IUPACN-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide
SMILESCCc1nnc(C)cc1C(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C12H15BrF3N3O/c1-3-10-9(6-8(2)17-18-10)11(20)19(5-4-13)7-12(14,15)16/h6H,3-5,7H2,1-2H3
InChIKeyVBMVPWPNPNLELU-UHFFFAOYSA-N
MW354.17 g/mol
LogP2.75
Rot. Bonds5

About N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide

N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide (PubChem CID 107492535) has the molecular formula C12H15BrF3N3O and a molecular weight of 354.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide
PubChem CID107492535
Molecular FormulaC12H15BrF3N3O
Molecular Weight354.17 g/mol
Exact Mass353.04
IUPAC NameN-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide
SMILESCCc1nnc(C)cc1C(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C12H15BrF3N3O/c1-3-10-9(6-8(2)17-18-10)11(20)19(5-4-13)7-12(14,15)16/h6H,3-5,7H2,1-2H3
InChIKeyVBMVPWPNPNLELU-UHFFFAOYSA-N
XLogP2.75
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 52.75
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-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide (CID 107492535) is N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide is CCc1nnc(C)cc1C(=O)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide?
The InChIKey is VBMVPWPNPNLELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3O/c1-3-10-9(6-8(2)17-18-10)11(20)19(5-4-13)7-12(14,15)16/h6H,3-5,7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide?
N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide has a molecular weight of 354.17 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-ethyl-6-methyl-N-(2,2,2-trifluoroethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 107492535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).