[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate

C12H12Cl3NO2 — CID 10518914

IUPAC[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@@]1(C)O[C@H]1c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3NO2/c1-11(7-17-10(16)12(13,14)15)9(18-11)8-5-3-2-4-6-8/h2-6,9,16H,7H2,1H3/b16-10+/t9-,11+/m0/s1
InChIKeyGZRPKABTFRUVTJ-UFFOAWRQSA-N
MW308.59 g/mol
LogP3.88
Rot. Bonds3

About [(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate

[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate (PubChem CID 10518914) has the molecular formula C12H12Cl3NO2 and a molecular weight of 308.59 g/mol. Its IUPAC name is [(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
PubChem CID10518914
Molecular FormulaC12H12Cl3NO2
Molecular Weight308.59 g/mol
Exact Mass306.99
IUPAC Name[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@@]1(C)O[C@H]1c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3NO2/c1-11(7-17-10(16)12(13,14)15)9(18-11)8-5-3-2-4-6-8/h2-6,9,16H,7H2,1H3/b16-10+/t9-,11+/m0/s1
InChIKeyGZRPKABTFRUVTJ-UFFOAWRQSA-N
XLogP3.88
TPSA45.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.59
LogP ≤ 53.88
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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Related Compounds

2-methyl-2-[(2-methyl-3-phenyloxiran-2-yl)methoxymethyl]-3-phenyloxirane
CID 139617656
[(2S)-2-methyl-3-phenyloxiran-2-yl]methanol
CID 146013976
sodium;hydride;2-phenylethyl 2,2,2-trichloroethanimidate
CID 70257808
[(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate
CID 11071950
2-phenylpropan-2-yl 2,2,2-trichloroethanimidate
CID 11140517
(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl 2,2,2-trichloroethanimidate
CID 23650796
[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate
CID 70136541
N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate
CID 175728372
2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane
CID 134607099
[(3R,4S,5R)-2-benzoyl-3,4,5-trihydroxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 141046770
[(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 11237791
[(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 10561589

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
The IUPAC name of [(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate (CID 10518914) is [(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate is [H]/N=C(/OC[C@@]1(C)O[C@H]1c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
The InChIKey is GZRPKABTFRUVTJ-UFFOAWRQSA-N. The full InChI is InChI=1S/C12H12Cl3NO2/c1-11(7-17-10(16)12(13,14)15)9(18-11)8-5-3-2-4-6-8/h2-6,9,16H,7H2,1H3/b16-10+/t9-,11+/m0/s1.
What are the key properties of [(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate?
[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate has a molecular weight of 308.59 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10518914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).