3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide

C14H13ClFN3O — CID 89158211

IUPAC3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(F)c(-c2ccc(CCl)nn2)c1
InChIInChI=1S/C14H13ClFN3O/c1-19(2)14(20)9-3-5-12(16)11(7-9)13-6-4-10(8-15)17-18-13/h3-7H,8H2,1-2H3
InChIKeyQUTHPCDDYZSCDI-UHFFFAOYSA-N
MW293.73 g/mol
LogP2.72
Rot. Bonds3

About 3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide

3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide (PubChem CID 89158211) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is 3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide
PubChem CID89158211
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(F)c(-c2ccc(CCl)nn2)c1
InChIInChI=1S/C14H13ClFN3O/c1-19(2)14(20)9-3-5-12(16)11(7-9)13-6-4-10(8-15)17-18-13/h3-7H,8H2,1-2H3
InChIKeyQUTHPCDDYZSCDI-UHFFFAOYSA-N
XLogP2.72
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 52.72
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 3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide (CID 89158211) is 3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(F)c(-c2ccc(CCl)nn2)c1.
What is the InChIKey of 3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide?
The InChIKey is QUTHPCDDYZSCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c1-19(2)14(20)9-3-5-12(16)11(7-9)13-6-4-10(8-15)17-18-13/h3-7H,8H2,1-2H3.
What are the key properties of 3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide?
3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide has a molecular weight of 293.73 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(chloromethyl)pyridazin-3-yl]-4-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 89158211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).