[(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate

C8H9Cl4NO — CID 57036640

IUPAC[(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate
SMILES[2H]/N=C(/O[C@@H]1CCCC=C1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl4NO/c9-5-3-1-2-4-6(5)14-7(13)8(10,11)12/h3,6,13H,1-2,4H2/b13-7+/t6-/m1/s1/i/hD
InChIKeyKPPXFKMEOFBGGJ-GEKWPOGASA-N
MW277.98 g/mol
LogP4.03
Rot. Bonds1

About [(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate

[(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate (PubChem CID 57036640) has the molecular formula C8H9Cl4NO and a molecular weight of 277.98 g/mol. Its IUPAC name is [(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate.

Molecular Properties

Compound Name[(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate
PubChem CID57036640
Molecular FormulaC8H9Cl4NO
Molecular Weight277.98 g/mol
Exact Mass275.95
IUPAC Name[(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate
SMILES[2H]/N=C(/O[C@@H]1CCCC=C1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl4NO/c9-5-3-1-2-4-6(5)14-7(13)8(10,11)12/h3,6,13H,1-2,4H2/b13-7+/t6-/m1/s1/i/hD
InChIKeyKPPXFKMEOFBGGJ-GEKWPOGASA-N
XLogP4.03
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.98
LogP ≤ 54.03
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

Cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate
CID 13225936
[(1S,2S)-2-(2,2,2-trichloroethanimidoyl)oxycyclohex-3-en-1-yl] 2,2,2-trichloroethanimidate
CID 11384112
(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)-2,2,2-trichloro-1-(2-chlorocyclohex-2-en-1-yl)oxyethanamine
CID 88365443
(2-chlorocyclohex-2-en-1-yl) N-chloroethanimidate
CID 140971942
(3-Methylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 10658772

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate?
The IUPAC name of [(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate (CID 57036640) is [(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate.
What is the SMILES notation for [(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate?
The canonical SMILES for [(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate is [2H]/N=C(/O[C@@H]1CCCC=C1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate?
The InChIKey is KPPXFKMEOFBGGJ-GEKWPOGASA-N. The full InChI is InChI=1S/C8H9Cl4NO/c9-5-3-1-2-4-6(5)14-7(13)8(10,11)12/h3,6,13H,1-2,4H2/b13-7+/t6-/m1/s1/i/hD.
What are the key properties of [(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate?
[(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate has a molecular weight of 277.98 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-chlorocyclohex-2-en-1-yl] 2,2,2-trichloro-N-deuterioethanimidate is sourced from PubChem (CID 57036640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).