N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide

C13H14ClF3N2O2 — CID 2196835

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide
SMILESCCN(CC)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H14ClF3N2O2/c1-3-19(4-2)12(21)11(20)18-10-7-8(13(15,16)17)5-6-9(10)14/h5-7H,3-4H2,1-2H3,(H,18,20)
InChIKeyCONLSTFMCSAXFV-UHFFFAOYSA-N
MW322.71 g/mol
LogP3.17
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide (PubChem CID 2196835) has the molecular formula C13H14ClF3N2O2 and a molecular weight of 322.71 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide
PubChem CID2196835
Molecular FormulaC13H14ClF3N2O2
Molecular Weight322.71 g/mol
Exact Mass322.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide
SMILESCCN(CC)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H14ClF3N2O2/c1-3-19(4-2)12(21)11(20)18-10-7-8(13(15,16)17)5-6-9(10)14/h5-7H,3-4H2,1-2H3,(H,18,20)
InChIKeyCONLSTFMCSAXFV-UHFFFAOYSA-N
XLogP3.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 53.17
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-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide (CID 2196835) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide is CCN(CC)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide?
The InChIKey is CONLSTFMCSAXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O2/c1-3-19(4-2)12(21)11(20)18-10-7-8(13(15,16)17)5-6-9(10)14/h5-7H,3-4H2,1-2H3,(H,18,20).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide has a molecular weight of 322.71 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N',N'-diethyloxamide is sourced from PubChem (CID 2196835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).