4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate

C12H16Cl3NO — CID 134993414

IUPAC4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=C=CC1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3NO/c13-12(14,15)11(16)17-9-5-4-8-10-6-2-1-3-7-10/h5,8,10,16H,1-3,6-7,9H2/b16-11-
InChIKeyJDFZRVSSWIYSLE-WJDWOHSUSA-N
MW296.62 g/mol
LogP4.64
Rot. Bonds3

About 4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate

4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate (PubChem CID 134993414) has the molecular formula C12H16Cl3NO and a molecular weight of 296.62 g/mol. Its IUPAC name is 4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate
PubChem CID134993414
Molecular FormulaC12H16Cl3NO
Molecular Weight296.62 g/mol
Exact Mass295.03
IUPAC Name4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=C=CC1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H16Cl3NO/c13-12(14,15)11(16)17-9-5-4-8-10-6-2-1-3-7-10/h5,8,10,16H,1-3,6-7,9H2/b16-11-
InChIKeyJDFZRVSSWIYSLE-WJDWOHSUSA-N
XLogP4.64
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.62
LogP ≤ 54.64
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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Related Compounds

[(E)-3-cyclohexylprop-2-enyl] 2,2,2-trichloroethanimidate
CID 11358086
[(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate
CID 135037993
3-Cyclohexylprop-2-enyl 2,2,2-trichloroethanimidate
CID 54351412

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate?
The IUPAC name of 4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate (CID 134993414) is 4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate?
The canonical SMILES for 4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate is [H]/N=C(\OCC=C=CC1CCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate?
The InChIKey is JDFZRVSSWIYSLE-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H16Cl3NO/c13-12(14,15)11(16)17-9-5-4-8-10-6-2-1-3-7-10/h5,8,10,16H,1-3,6-7,9H2/b16-11-.
What are the key properties of 4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate?
4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate has a molecular weight of 296.62 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 134993414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).