[(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate

C6H8Cl3NO — CID 101363378

IUPAC[(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@@H](C)C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-3-4(2)11-5(10)6(7,8)9/h3-4,10H,1H2,2H3/b10-5-/t4-/m0/s1
InChIKeyMATIQTXFEDTUHU-GVWSCFRRSA-N
MW216.50 g/mol
LogP2.92
Rot. Bonds2

About [(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate

[(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 101363378) has the molecular formula C6H8Cl3NO and a molecular weight of 216.50 g/mol. Its IUPAC name is [(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate
PubChem CID101363378
Molecular FormulaC6H8Cl3NO
Molecular Weight216.50 g/mol
Exact Mass214.97
IUPAC Name[(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@@H](C)C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-3-4(2)11-5(10)6(7,8)9/h3-4,10H,1H2,2H3/b10-5-/t4-/m0/s1
InChIKeyMATIQTXFEDTUHU-GVWSCFRRSA-N
XLogP2.92
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 ≤ 52.92
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'}

Analyze [(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

Allyl 2,2,2-Trichloroacetimidate
CID 316905
trans-2-Butenyl trichloroacetimidate
CID 10878581
Pent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10513670
2-Methylbut-3-en-2-yl 2,2,2-trichloroethanimidate
CID 10998827
But-3-en-2-yl 2,2,2-trichloroethanimidate
CID 11790622
[(E)-hex-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 5841784
But-2-enyl 2,2,2-trichloroethanimidate
CID 53871141
Hex-3-en-2-yl 2,2,2-trichloroethanimidate
CID 316901
4,4-Dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10491468
4-Methylpent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10681771
[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate
CID 11459645
[(3E)-hepta-3,6-dien-2-yl] 2,2,2-trichloroethanimidate
CID 13915816

Frequently Asked Questions

What is the IUPAC name of [(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate (CID 101363378) is [(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(\O[C@@H](C)C=C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is MATIQTXFEDTUHU-GVWSCFRRSA-N. The full InChI is InChI=1S/C6H8Cl3NO/c1-3-4(2)11-5(10)6(7,8)9/h3-4,10H,1H2,2H3/b10-5-/t4-/m0/s1.
What are the key properties of [(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate?
[(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 216.50 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 101363378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).