4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate

C8H8Cl6N2O2 — CID 72725874

IUPAC4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=CCO/C(=N\[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H8Cl6N2O2/c9-7(10,11)5(15)17-3-1-2-4-18-6(16)8(12,13)14/h1-2,15-16H,3-4H2/b2-1?,15-5-,16-6-
InChIKeyMQXBVZLKYNFXEL-JFZWZVLZSA-N
MW376.88 g/mol
LogP4.27
Rot. Bonds4

About 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate

4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate (PubChem CID 72725874) has the molecular formula C8H8Cl6N2O2 and a molecular weight of 376.88 g/mol. Its IUPAC name is 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate
PubChem CID72725874
Molecular FormulaC8H8Cl6N2O2
Molecular Weight376.88 g/mol
Exact Mass373.87
IUPAC Name4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=CCO/C(=N\[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H8Cl6N2O2/c9-7(10,11)5(15)17-3-1-2-4-18-6(16)8(12,13)14/h1-2,15-16H,3-4H2/b2-1?,15-5-,16-6-
InChIKeyMQXBVZLKYNFXEL-JFZWZVLZSA-N
XLogP4.27
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.27
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

trans-2-Butenyl trichloroacetimidate
CID 10878581
[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 10514333
(E)-4-(2,2,2-trichloroethanimidoyl)oxybut-2-en-1-ol
CID 13416080
[(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 135042340
But-2-enyl 2,2,2-trichloroethanimidate
CID 53871141
Dichloromethane;3-methylbut-2-enyl 2,2,2-trichloroethanimidate
CID 88470638
[(Z)-4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 11199754
[(Z)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 11368276
[(E)-4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 13983954
[(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 46868693
4-Hydroxybut-2-en-1-yl 2,2,2-trichloroethanimidate
CID 71325234
[(Z)-but-2-enyl] 2,2,2-trichloroethanimidate
CID 101402037

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate?
The IUPAC name of 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate (CID 72725874) is 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate?
The canonical SMILES for 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate is [H]/N=C(\OCC=CCO/C(=N\[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate?
The InChIKey is MQXBVZLKYNFXEL-JFZWZVLZSA-N. The full InChI is InChI=1S/C8H8Cl6N2O2/c9-7(10,11)5(15)17-3-1-2-4-18-6(16)8(12,13)14/h1-2,15-16H,3-4H2/b2-1?,15-5-,16-6-.
What are the key properties of 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate?
4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate has a molecular weight of 376.88 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 72725874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).