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

C12H20Cl3NO — CID 67860813

IUPAC[(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane
SMILESC1CCCCC1.[H]/N=C(\OC/C=C/C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO.C6H12/c1-2-3-4-11-5(10)6(7,8)9;1-2-4-6-5-3-1/h2-3,10H,4H2,1H3;1-6H2/b3-2+,10-5-;
InChIKeyDFSHJGKDIMNZET-MZRSRUHXSA-N
MW300.66 g/mol
LogP5.27
Rot. Bonds2

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

[(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane (PubChem CID 67860813) has the molecular formula C12H20Cl3NO and a molecular weight of 300.66 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane
PubChem CID67860813
Molecular FormulaC12H20Cl3NO
Molecular Weight300.66 g/mol
Exact Mass299.06
IUPAC Name[(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane
SMILESC1CCCCC1.[H]/N=C(\OC/C=C/C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO.C6H12/c1-2-3-4-11-5(10)6(7,8)9;1-2-4-6-5-3-1/h2-3,10H,4H2,1H3;1-6H2/b3-2+,10-5-;
InChIKeyDFSHJGKDIMNZET-MZRSRUHXSA-N
XLogP5.27
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.66
LogP ≤ 55.27
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;cyclohexane?
The IUPAC name of [(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane (CID 67860813) is [(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane.
What is the SMILES notation for [(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane?
The canonical SMILES for [(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane is C1CCCCC1.[H]/N=C(\OC/C=C/C)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane?
The InChIKey is DFSHJGKDIMNZET-MZRSRUHXSA-N. The full InChI is InChI=1S/C6H8Cl3NO.C6H12/c1-2-3-4-11-5(10)6(7,8)9;1-2-4-6-5-3-1/h2-3,10H,4H2,1H3;1-6H2/b3-2+,10-5-;.
What are the key properties of [(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane?
[(E)-but-2-enyl] 2,2,2-trichloroethanimidate;cyclohexane has a molecular weight of 300.66 g/mol, XLogP of 5.27, 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;cyclohexane is sourced from PubChem (CID 67860813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).