[(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate

C14H11Cl6IN2O2 — CID 11071950

IUPAC[(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@H]1OC(C(Cl)(Cl)Cl)=N[C@@H](c2ccccc2)[C@@H]1I)C(Cl)(Cl)Cl
InChIInChI=1S/C14H11Cl6IN2O2/c15-13(16,17)11(22)24-6-8-9(21)10(7-4-2-1-3-5-7)23-12(25-8)14(18,19)20/h1-5,8-10,22H,6H2/b22-11+/t8-,9-,10+/m1/s1
InChIKeyGWADPTWFYKAXGE-XOUYWUDESA-N
MW578.88 g/mol
LogP6.06
Rot. Bonds3

About [(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate

[(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate (PubChem CID 11071950) has the molecular formula C14H11Cl6IN2O2 and a molecular weight of 578.88 g/mol. Its IUPAC name is [(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate
PubChem CID11071950
Molecular FormulaC14H11Cl6IN2O2
Molecular Weight578.88 g/mol
Exact Mass575.80
IUPAC Name[(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@H]1OC(C(Cl)(Cl)Cl)=N[C@@H](c2ccccc2)[C@@H]1I)C(Cl)(Cl)Cl
InChIInChI=1S/C14H11Cl6IN2O2/c15-13(16,17)11(22)24-6-8-9(21)10(7-4-2-1-3-5-7)23-12(25-8)14(18,19)20/h1-5,8-10,22H,6H2/b22-11+/t8-,9-,10+/m1/s1
InChIKeyGWADPTWFYKAXGE-XOUYWUDESA-N
XLogP6.06
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 10518914
[(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 10561589
[(2R,3S,4S,5R,6R)-4,5,6-tribenzoyloxy-2-[(2,2,2-trichloroethanimidoyl)oxymethyl]oxan-3-yl] benzoate
CID 70136541
sodium;hydride;2-phenylethyl 2,2,2-trichloroethanimidate
CID 70257808
[(2S,3S)-3-(2-methylpropyl)oxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 101191823
(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate
CID 89030746
N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate
CID 175728372
[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 167273482
[(3R,4S,6S)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 146034519
[(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90704564
[(2R,3R,4S,5R)-2-(acetyloxymethyl)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11411324
[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 101257399

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate?
The IUPAC name of [(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) is [(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate?
The canonical SMILES for [(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate is [H]/N=C(/OC[C@H]1OC(C(Cl)(Cl)Cl)=N[C@@H](c2ccccc2)[C@@H]1I)C(Cl)(Cl)Cl.
What is the InChIKey of [(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate?
The InChIKey is GWADPTWFYKAXGE-XOUYWUDESA-N. The full InChI is InChI=1S/C14H11Cl6IN2O2/c15-13(16,17)11(22)24-6-8-9(21)10(7-4-2-1-3-5-7)23-12(25-8)14(18,19)20/h1-5,8-10,22H,6H2/b22-11+/t8-,9-,10+/m1/s1.
What are the key properties of [(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate?
[(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate has a molecular weight of 578.88 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R)-5-iodo-4-phenyl-2-(trichloromethyl)-5,6-dihydro-4H-1,3-oxazin-6-yl]methyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11071950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).