(2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate

C8H9Cl4NO — CID 23194673

IUPAC(2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1CCCC=C1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl4NO/c9-5-3-1-2-4-6(5)14-7(13)8(10,11)12/h3,6,13H,1-2,4H2/b13-7+
InChIKeyKPPXFKMEOFBGGJ-NTUHNPAUSA-N
MW276.98 g/mol
LogP4.03
Rot. Bonds1

About (2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate

(2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate (PubChem CID 23194673) has the molecular formula C8H9Cl4NO and a molecular weight of 276.98 g/mol. Its IUPAC name is (2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name(2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
PubChem CID23194673
Molecular FormulaC8H9Cl4NO
Molecular Weight276.98 g/mol
Exact Mass274.94
IUPAC Name(2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1CCCC=C1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl4NO/c9-5-3-1-2-4-6(5)14-7(13)8(10,11)12/h3,6,13H,1-2,4H2/b13-7+
InChIKeyKPPXFKMEOFBGGJ-NTUHNPAUSA-N
XLogP4.03
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.98
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
The IUPAC name of (2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate (CID 23194673) is (2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate.
What is the SMILES notation for (2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
The canonical SMILES for (2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate is [H]/N=C(/OC1CCCC=C1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of (2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
The InChIKey is KPPXFKMEOFBGGJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C8H9Cl4NO/c9-5-3-1-2-4-6(5)14-7(13)8(10,11)12/h3,6,13H,1-2,4H2/b13-7+.
What are the key properties of (2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
(2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate has a molecular weight of 276.98 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate is sourced from PubChem (CID 23194673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).