2-methylprop-2-enyl 2,2,2-trichloroethanimidate

C6H8Cl3NO — CID 15430036

IUPAC2-methylprop-2-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC(=C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-4(2)3-11-5(10)6(7,8)9/h10H,1,3H2,2H3/b10-5-
InChIKeyLDGDBEHKZATJFJ-YHYXMXQVSA-N
MW216.49 g/mol
LogP2.93
Rot. Bonds2

About 2-methylprop-2-enyl 2,2,2-trichloroethanimidate

2-methylprop-2-enyl 2,2,2-trichloroethanimidate (PubChem CID 15430036) has the molecular formula C6H8Cl3NO and a molecular weight of 216.49 g/mol. Its IUPAC name is 2-methylprop-2-enyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name2-methylprop-2-enyl 2,2,2-trichloroethanimidate
PubChem CID15430036
Molecular FormulaC6H8Cl3NO
Molecular Weight216.49 g/mol
Exact Mass214.97
IUPAC Name2-methylprop-2-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC(=C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-4(2)3-11-5(10)6(7,8)9/h10H,1,3H2,2H3/b10-5-
InChIKeyLDGDBEHKZATJFJ-YHYXMXQVSA-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 ≤ 500216.49
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
2-Methylprop-1-en-1-yl 2,2,2-trichloroethanimidate
CID 21469195
But-2-enyl 2,2,2-trichloroethanimidate
CID 53871141
Dichloromethane;3-methylbut-2-enyl 2,2,2-trichloroethanimidate
CID 88470638
2-Chloroethyl 2-methylprop-2-enimidate
CID 170376546
[(Z)-but-2-enyl] 2,2,2-trichloroethanimidate
CID 101402037

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 2,2,2-trichloroethanimidate?
The IUPAC name of 2-methylprop-2-enyl 2,2,2-trichloroethanimidate (CID 15430036) is 2-methylprop-2-enyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 2-methylprop-2-enyl 2,2,2-trichloroethanimidate?
The canonical SMILES for 2-methylprop-2-enyl 2,2,2-trichloroethanimidate is [H]/N=C(\OCC(=C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 2-methylprop-2-enyl 2,2,2-trichloroethanimidate?
The InChIKey is LDGDBEHKZATJFJ-YHYXMXQVSA-N. The full InChI is InChI=1S/C6H8Cl3NO/c1-4(2)3-11-5(10)6(7,8)9/h10H,1,3H2,2H3/b10-5-.
What are the key properties of 2-methylprop-2-enyl 2,2,2-trichloroethanimidate?
2-methylprop-2-enyl 2,2,2-trichloroethanimidate has a molecular weight of 216.49 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 2-methylprop-2-enyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 15430036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).