[(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate

C10H10Cl6N2O2 — CID 11384112

IUPAC[(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=CCC[C@@H]1O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl6N2O2/c11-9(12,13)7(17)19-5-3-1-2-4-6(5)20-8(18)10(14,15)16/h1,3,5-6,17-18H,2,4H2/b17-7+,18-8+/t5-,6-/m0/s1
InChIKeyANWLWLOFNUZYCC-OWGRWTIUSA-N
MW402.92 g/mol
LogP4.80
Rot. Bonds2

About [(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate

[(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate (PubChem CID 11384112) has the molecular formula C10H10Cl6N2O2 and a molecular weight of 402.92 g/mol. Its IUPAC name is [(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate
PubChem CID11384112
Molecular FormulaC10H10Cl6N2O2
Molecular Weight402.92 g/mol
Exact Mass399.89
IUPAC Name[(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=CCC[C@@H]1O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl6N2O2/c11-9(12,13)7(17)19-5-3-1-2-4-6(5)20-8(18)10(14,15)16/h1,3,5-6,17-18H,2,4H2/b17-7+,18-8+/t5-,6-/m0/s1
InChIKeyANWLWLOFNUZYCC-OWGRWTIUSA-N
XLogP4.80
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate
CID 13225936
(R)-2,2,2-Trichloro-1-[2-chloro-cyclohex-2-enyloxy)-ethylideneamine
CID 10945728
(2-Chlorocyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 23194673
[(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate
CID 57036640
[(3R,6S)-6-butyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 44126734
[(3S,6S)-6-butyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 44128220
[(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 53260346
[(Z)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 53260516

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate (CID 11384112) is [(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1C=CCC[C@@H]1O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate?
The InChIKey is ANWLWLOFNUZYCC-OWGRWTIUSA-N. The full InChI is InChI=1S/C10H10Cl6N2O2/c11-9(12,13)7(17)19-5-3-1-2-4-6(5)20-8(18)10(14,15)16/h1,3,5-6,17-18H,2,4H2/b17-7+,18-8+/t5-,6-/m0/s1.
What are the key properties of [(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate?
[(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate has a molecular weight of 402.92 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11384112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).