[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate

C8H12Cl3NO — CID 13225934

IUPAC[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/CCC)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO/c1-2-3-4-5-6-13-7(12)8(9,10)11/h4-5,12H,2-3,6H2,1H3/b5-4+,12-7-
InChIKeyNKWWVLXSCXGBEF-MDFVMQOBSA-N
MW244.55 g/mol
LogP3.71
Rot. Bonds4

About [(E)-hex-2-enyl] 2,2,2-trichloroethanimidate

[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 13225934) has the molecular formula C8H12Cl3NO and a molecular weight of 244.55 g/mol. Its IUPAC name is [(E)-hex-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID13225934
Molecular FormulaC8H12Cl3NO
Molecular Weight244.55 g/mol
Exact Mass243.00
IUPAC Name[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/CCC)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO/c1-2-3-4-5-6-13-7(12)8(9,10)11/h4-5,12H,2-3,6H2,1H3/b5-4+,12-7-
InChIKeyNKWWVLXSCXGBEF-MDFVMQOBSA-N
XLogP3.71
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.55
LogP ≤ 53.71
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

[(Z)-dec-2-enyl] 2,2,2-trichloroethanimidate
CID 44604394
trans-2-Butenyl trichloroacetimidate
CID 10878581
[(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate
CID 21469216
[2,2,2-trichloro-1-[(2E)-3,7-dimethyl-octa-2,6-dienoxy]-ethylidene]-amine
CID 5781583
Pent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10513670
[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 10514333
[(Z)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 11345570
[(E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] acetate
CID 11392491
[(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 11448297
[(2E)-octa-2,7-dienyl] 2,2,2-trichloroethanimidate
CID 11737322
[(Z)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 101759823
[(E)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-hex-2-enyl] 2,2,2-trichloroethanimidate (CID 13225934) is [(E)-hex-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-hex-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-hex-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/CCC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-hex-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is NKWWVLXSCXGBEF-MDFVMQOBSA-N. The full InChI is InChI=1S/C8H12Cl3NO/c1-2-3-4-5-6-13-7(12)8(9,10)11/h4-5,12H,2-3,6H2,1H3/b5-4+,12-7-.
What are the key properties of [(E)-hex-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 244.55 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 13225934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).