N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide

C12H14ClFN2O2 — CID 2195892

IUPACN-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide
SMILESCCN(CC)C(=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFN2O2/c1-3-16(4-2)12(18)11(17)15-8-5-6-10(14)9(13)7-8/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyIKAOAJGNCPUPSU-UHFFFAOYSA-N
MW272.71 g/mol
LogP2.29
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide

N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide (PubChem CID 2195892) has the molecular formula C12H14ClFN2O2 and a molecular weight of 272.71 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide
PubChem CID2195892
Molecular FormulaC12H14ClFN2O2
Molecular Weight272.71 g/mol
Exact Mass272.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide
SMILESCCN(CC)C(=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFN2O2/c1-3-16(4-2)12(18)11(17)15-8-5-6-10(14)9(13)7-8/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyIKAOAJGNCPUPSU-UHFFFAOYSA-N
XLogP2.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide (CID 2195892) is N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide is CCN(CC)C(=O)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide?
The InChIKey is IKAOAJGNCPUPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2/c1-3-16(4-2)12(18)11(17)15-8-5-6-10(14)9(13)7-8/h5-7H,3-4H2,1-2H3,(H,15,17).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide?
N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide has a molecular weight of 272.71 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N',N'-diethyloxamide is sourced from PubChem (CID 2195892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).