[(E)-but-2-enyl] 2,2,2-trichloroethanimidate

C6H8Cl3NO — CID 10878581

IUPAC[(E)-but-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-2-3-4-11-5(10)6(7,8)9/h2-3,10H,4H2,1H3/b3-2+,10-5-
InChIKeyHDFKGWRIZNNFSW-GQICYRDHSA-N
MW216.50 g/mol
LogP2.93
Rot. Bonds2

About [(E)-but-2-enyl] 2,2,2-trichloroethanimidate

[(E)-but-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 10878581) has the molecular formula C6H8Cl3NO and a molecular weight of 216.50 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID10878581
Molecular FormulaC6H8Cl3NO
Molecular Weight216.50 g/mol
Exact Mass214.97
IUPAC Name[(E)-but-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-2-3-4-11-5(10)6(7,8)9/h2-3,10H,4H2,1H3/b3-2+,10-5-
InChIKeyHDFKGWRIZNNFSW-GQICYRDHSA-N
XLogP2.93
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.50
LogP ≤ 52.93
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-but-2-enyl] 2,2,2-trichloroethanimidate (CID 10878581) is [(E)-but-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-but-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-but-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/C)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-but-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is HDFKGWRIZNNFSW-GQICYRDHSA-N. The full InChI is InChI=1S/C6H8Cl3NO/c1-2-3-4-11-5(10)6(7,8)9/h2-3,10H,4H2,1H3/b3-2+,10-5-.
What are the key properties of [(E)-but-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-but-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 216.50 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10878581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).