[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate

C9H14Cl3NO2 — CID 101191823

IUPAC[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@@H]1O[C@H]1CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO2/c1-5(2)3-6-7(15-6)4-14-8(13)9(10,11)12/h5-7,13H,3-4H2,1-2H3/b13-8+/t6-,7-/m0/s1
InChIKeyWFFOWGFFFQQLMH-VEJJNZQJSA-N
MW274.57 g/mol
LogP3.16
Rot. Bonds4

About [(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate

[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate (PubChem CID 101191823) has the molecular formula C9H14Cl3NO2 and a molecular weight of 274.57 g/mol. Its IUPAC name is [(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate
PubChem CID101191823
Molecular FormulaC9H14Cl3NO2
Molecular Weight274.57 g/mol
Exact Mass273.01
IUPAC Name[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@@H]1O[C@H]1CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO2/c1-5(2)3-6-7(15-6)4-14-8(13)9(10,11)12/h5-7,13H,3-4H2,1-2H3/b13-8+/t6-,7-/m0/s1
InChIKeyWFFOWGFFFQQLMH-VEJJNZQJSA-N
XLogP3.16
TPSA45.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
The IUPAC name of [(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate (CID 101191823) is [(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate is [H]/N=C(/OC[C@@H]1O[C@H]1CC(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
The InChIKey is WFFOWGFFFQQLMH-VEJJNZQJSA-N. The full InChI is InChI=1S/C9H14Cl3NO2/c1-5(2)3-6-7(15-6)4-14-8(13)9(10,11)12/h5-7,13H,3-4H2,1-2H3/b13-8+/t6-,7-/m0/s1.
What are the key properties of [(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate has a molecular weight of 274.57 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 101191823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).