N'-benzyl-2,2,2-trichloroethanimidamide

C9H9Cl3N2 — CID 2301651

IUPACN'-benzyl-2,2,2-trichloroethanimidamide
SMILESN/C(=N\Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl3N2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,13,14)
InChIKeyCAXWKMBXHGPBMM-UHFFFAOYSA-N
MW251.54 g/mol
LogP2.91
Rot. Bonds2

About N'-benzyl-2,2,2-trichloroethanimidamide

N'-benzyl-2,2,2-trichloroethanimidamide (PubChem CID 2301651) has the molecular formula C9H9Cl3N2 and a molecular weight of 251.54 g/mol. Its IUPAC name is N'-benzyl-2,2,2-trichloroethanimidamide.

Molecular Properties

Compound NameN'-benzyl-2,2,2-trichloroethanimidamide
PubChem CID2301651
Molecular FormulaC9H9Cl3N2
Molecular Weight251.54 g/mol
Exact Mass249.98
IUPAC NameN'-benzyl-2,2,2-trichloroethanimidamide
SMILESN/C(=N\Cc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl3N2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,13,14)
InChIKeyCAXWKMBXHGPBMM-UHFFFAOYSA-N
XLogP2.91
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-2,2,2-trichloroethanimidamide?
The IUPAC name of N'-benzyl-2,2,2-trichloroethanimidamide (CID 2301651) is N'-benzyl-2,2,2-trichloroethanimidamide.
What is the SMILES notation for N'-benzyl-2,2,2-trichloroethanimidamide?
The canonical SMILES for N'-benzyl-2,2,2-trichloroethanimidamide is N/C(=N\Cc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N'-benzyl-2,2,2-trichloroethanimidamide?
The InChIKey is CAXWKMBXHGPBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3N2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,13,14).
What are the key properties of N'-benzyl-2,2,2-trichloroethanimidamide?
N'-benzyl-2,2,2-trichloroethanimidamide has a molecular weight of 251.54 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-2,2,2-trichloroethanimidamide is sourced from PubChem (CID 2301651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).