[(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate

C6H8Cl3NO2 — CID 13416080

IUPAC[(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/CO)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2/c7-6(8,9)5(10)12-4-2-1-3-11/h1-2,10-11H,3-4H2/b2-1+,10-5-
InChIKeyWEPKWKFMGZJPNS-PAERIMEKSA-N
MW232.49 g/mol
LogP1.90
Rot. Bonds3

About [(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate

[(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 13416080) has the molecular formula C6H8Cl3NO2 and a molecular weight of 232.49 g/mol. Its IUPAC name is [(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID13416080
Molecular FormulaC6H8Cl3NO2
Molecular Weight232.49 g/mol
Exact Mass230.96
IUPAC Name[(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/CO)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2/c7-6(8,9)5(10)12-4-2-1-3-11/h1-2,10-11H,3-4H2/b2-1+,10-5-
InChIKeyWEPKWKFMGZJPNS-PAERIMEKSA-N
XLogP1.90
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
4-(2,2,2-Trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate
CID 72725874
But-2-enyl 2,2,2-trichloroethanimidate
CID 53871141
[(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
[(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate
CID 102157538

Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate (CID 13416080) is [(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/CO)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is WEPKWKFMGZJPNS-PAERIMEKSA-N. The full InChI is InChI=1S/C6H8Cl3NO2/c7-6(8,9)5(10)12-4-2-1-3-11/h1-2,10-11H,3-4H2/b2-1+,10-5-.
What are the key properties of [(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 232.49 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 13416080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).