(3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate

C11H16Cl3NO — CID 134892606

IUPAC(3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1C=C(C)CC(C)(C)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO/c1-7-4-8(6-10(2,3)5-7)16-9(15)11(12,13)14/h4,8,15H,5-6H2,1-3H3/b15-9+
InChIKeyDEQCAFIDYJHHKI-OQLLNIDSSA-N
MW284.61 g/mol
LogP4.49
Rot. Bonds1

About (3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate

(3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate (PubChem CID 134892606) has the molecular formula C11H16Cl3NO and a molecular weight of 284.61 g/mol. Its IUPAC name is (3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name(3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
PubChem CID134892606
Molecular FormulaC11H16Cl3NO
Molecular Weight284.61 g/mol
Exact Mass283.03
IUPAC Name(3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1C=C(C)CC(C)(C)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO/c1-7-4-8(6-10(2,3)5-7)16-9(15)11(12,13)14/h4,8,15H,5-6H2,1-3H3/b15-9+
InChIKeyDEQCAFIDYJHHKI-OQLLNIDSSA-N
XLogP4.49
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.61
LogP ≤ 54.49
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-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate
CID 135037993
(3-Methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 10658772
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2,2-trichloroethanimidate
CID 10827813
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate
CID 71657916
[(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate
CID 102183843
2-(4-Tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate
CID 102183844

Frequently Asked Questions

What is the IUPAC name of (3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
The IUPAC name of (3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate (CID 134892606) is (3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate.
What is the SMILES notation for (3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
The canonical SMILES for (3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate is [H]/N=C(/OC1C=C(C)CC(C)(C)C1)C(Cl)(Cl)Cl.
What is the InChIKey of (3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
The InChIKey is DEQCAFIDYJHHKI-OQLLNIDSSA-N. The full InChI is InChI=1S/C11H16Cl3NO/c1-7-4-8(6-10(2,3)5-7)16-9(15)11(12,13)14/h4,8,15H,5-6H2,1-3H3/b15-9+.
What are the key properties of (3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate?
(3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate has a molecular weight of 284.61 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,5-trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate is sourced from PubChem (CID 134892606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).