[(Z)-but-2-enyl] 2,2,2-trichloroethanimidate

C6H8Cl3NO — CID 101402037

IUPAC[(Z)-but-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C\C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-2-3-4-11-5(10)6(7,8)9/h2-3,10H,4H2,1H3/b3-2-,10-5-
InChIKeyHDFKGWRIZNNFSW-LGCJXHEPSA-N
MW216.50 g/mol
LogP2.93
Rot. Bonds2

About [(Z)-but-2-enyl] 2,2,2-trichloroethanimidate

[(Z)-but-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 101402037) has the molecular formula C6H8Cl3NO and a molecular weight of 216.50 g/mol. Its IUPAC name is [(Z)-but-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(Z)-but-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID101402037
Molecular FormulaC6H8Cl3NO
Molecular Weight216.50 g/mol
Exact Mass214.97
IUPAC Name[(Z)-but-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C\C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-2-3-4-11-5(10)6(7,8)9/h2-3,10H,4H2,1H3/b3-2-,10-5-
InChIKeyHDFKGWRIZNNFSW-LGCJXHEPSA-N
XLogP2.93
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.50
LogP ≤ 52.93
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

Allyl 2,2,2-Trichloroacetimidate
CID 316905
trans-2-Butenyl trichloroacetimidate
CID 10878581
Ethanimidic acid, 2,2,2-trichloro-, 3-methyl-2-butenyl ester
CID 11401983
[(E)-4,4-dimethylpent-2-enyl] 2,2,2-trichloroethanimidate
CID 21469216
[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 10514333
[(Z)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 11345570
But-3-en-2-yl 2,2,2-trichloroethanimidate
CID 11790622
[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 13225934
(E)-4-(2,2,2-trichloroethanimidoyl)oxybut-2-en-1-ol
CID 13416080
2-Methylprop-2-enyl 2,2,2-trichloroethanimidate
CID 15430036
4-(2,2,2-Trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate
CID 72725874
[(E)-hex-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 5841784

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(Z)-but-2-enyl] 2,2,2-trichloroethanimidate (CID 101402037) is [(Z)-but-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(Z)-but-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(Z)-but-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C\C)C(Cl)(Cl)Cl.
What is the InChIKey of [(Z)-but-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is HDFKGWRIZNNFSW-LGCJXHEPSA-N. The full InChI is InChI=1S/C6H8Cl3NO/c1-2-3-4-11-5(10)6(7,8)9/h2-3,10H,4H2,1H3/b3-2-,10-5-.
What are the key properties of [(Z)-but-2-enyl] 2,2,2-trichloroethanimidate?
[(Z)-but-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 216.50 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 101402037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).