N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide

C11H14BrF2N3O — CID 107491674

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)N(CCBr)CC(F)F)c(C)nn1
InChIInChI=1S/C11H14BrF2N3O/c1-7-5-9(8(2)16-15-7)11(18)17(4-3-12)6-10(13)14/h5,10H,3-4,6H2,1-2H3
InChIKeyPOIPHZNQLHLVMC-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.20
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide (PubChem CID 107491674) has the molecular formula C11H14BrF2N3O and a molecular weight of 322.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide
PubChem CID107491674
Molecular FormulaC11H14BrF2N3O
Molecular Weight322.15 g/mol
Exact Mass321.03
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)N(CCBr)CC(F)F)c(C)nn1
InChIInChI=1S/C11H14BrF2N3O/c1-7-5-9(8(2)16-15-7)11(18)17(4-3-12)6-10(13)14/h5,10H,3-4,6H2,1-2H3
InChIKeyPOIPHZNQLHLVMC-UHFFFAOYSA-N
XLogP2.20
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.20
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)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide (CID 107491674) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide is Cc1cc(C(=O)N(CCBr)CC(F)F)c(C)nn1.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide?
The InChIKey is POIPHZNQLHLVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2N3O/c1-7-5-9(8(2)16-15-7)11(18)17(4-3-12)6-10(13)14/h5,10H,3-4,6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide has a molecular weight of 322.15 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,6-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 107491674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).