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Dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H13F3INO5 — CID 168635027

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACdimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(F)(F)F)c(I)c2)COC1
InChIInChI=1S/C15H13F3INO5/c1-23-13(21)9-6-25-7-20(12(9)14(22)24-2)8-3-4-10(11(19)5-8)15(16,17)18/h3-5H,6-7H2,1-2H3
InChIKeyOJEGDFPXFLCXMW-UHFFFAOYSA-N
MW471.17 g/mol
LogP2.70
Rot. Bonds3

About Dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

Dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635027) has the molecular formula C15H13F3INO5 and a molecular weight of 471.17 g/mol. Its IUPAC name is dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound NameDimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635027
Molecular FormulaC15H13F3INO5
Molecular Weight471.17 g/mol
Exact Mass470.98
IUPAC Namedimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(F)(F)F)c(I)c2)COC1
InChIInChI=1S/C15H13F3INO5/c1-23-13(21)9-6-25-7-20(12(9)14(22)24-2)8-3-4-10(11(19)5-8)15(16,17)18/h3-5H,6-7H2,1-2H3
InChIKeyOJEGDFPXFLCXMW-UHFFFAOYSA-N
XLogP2.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of Dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635027) is dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for Dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for Dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(F)(F)F)c(I)c2)COC1.
What is the InChIKey of Dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is OJEGDFPXFLCXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3INO5/c1-23-13(21)9-6-25-7-20(12(9)14(22)24-2)8-3-4-10(11(19)5-8)15(16,17)18/h3-5H,6-7H2,1-2H3.
What are the key properties of Dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
Dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 471.17 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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