2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate

C14H22Cl3NO — CID 102183844

IUPAC2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCC=C1CCC(C(C)(C)C)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl3NO/c1-13(2,3)11-6-4-10(5-7-11)8-9-19-12(18)14(15,16)17/h8,11,18H,4-7,9H2,1-3H3/b10-8-,18-12+
InChIKeyNPJVYCZQACBQCG-IJUNAIDGSA-N
MW326.70 g/mol
LogP5.51
Rot. Bonds2

About 2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate

2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate (PubChem CID 102183844) has the molecular formula C14H22Cl3NO and a molecular weight of 326.70 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate
PubChem CID102183844
Molecular FormulaC14H22Cl3NO
Molecular Weight326.70 g/mol
Exact Mass325.08
IUPAC Name2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCC=C1CCC(C(C)(C)C)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl3NO/c1-13(2,3)11-6-4-10(5-7-11)8-9-19-12(18)14(15,16)17/h8,11,18H,4-7,9H2,1-3H3/b10-8-,18-12+
InChIKeyNPJVYCZQACBQCG-IJUNAIDGSA-N
XLogP5.51
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.70
LogP ≤ 55.51
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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Related Compounds

[(E)-3-cyclohexylprop-2-enyl] 2,2,2-trichloroethanimidate
CID 11358086
(3,5,5-Trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 134892606
[(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
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate
CID 10827813
[(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate
CID 102183843

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate?
The IUPAC name of 2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate (CID 102183844) is 2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate?
The canonical SMILES for 2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate is [H]/N=C(/OCC=C1CCC(C(C)(C)C)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate?
The InChIKey is NPJVYCZQACBQCG-IJUNAIDGSA-N. The full InChI is InChI=1S/C14H22Cl3NO/c1-13(2,3)11-6-4-10(5-7-11)8-9-19-12(18)14(15,16)17/h8,11,18H,4-7,9H2,1-3H3/b10-8-,18-12+.
What are the key properties of 2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate?
2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate has a molecular weight of 326.70 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102183844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).