dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H12BrF3INO6 — CID 168635278

IUPACdimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)c(OC(F)(F)F)cc2I)COC1
InChIInChI=1S/C15H12BrF3INO6/c1-24-13(22)7-5-26-6-21(12(7)14(23)25-2)10-3-8(16)11(4-9(10)20)27-15(17,18)19/h3-4H,5-6H2,1-2H3
InChIKeyQGTYZHYZQCFIIO-UHFFFAOYSA-N
MW566.06 g/mol
LogP3.35
Rot. Bonds4

About dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635278) has the molecular formula C15H12BrF3INO6 and a molecular weight of 566.06 g/mol. Its IUPAC name is dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635278
Molecular FormulaC15H12BrF3INO6
Molecular Weight566.06 g/mol
Exact Mass564.88
IUPAC Namedimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)c(OC(F)(F)F)cc2I)COC1
InChIInChI=1S/C15H12BrF3INO6/c1-24-13(22)7-5-26-6-21(12(7)14(23)25-2)10-3-8(16)11(4-9(10)20)27-15(17,18)19/h3-4H,5-6H2,1-2H3
InChIKeyQGTYZHYZQCFIIO-UHFFFAOYSA-N
XLogP3.35
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.06
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-[2-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636240
dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635030
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635730
dimethyl 3-[4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600791
dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600799
dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635804
dimethyl 3-(2-bromo-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631811
dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635027
dimethyl 3-(2-bromo-3-fluoro-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635000
dimethyl 3-(5-fluoro-2-methoxy-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635186

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635278) is dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Br)c(OC(F)(F)F)cc2I)COC1.
What is the InChIKey of dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is QGTYZHYZQCFIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3INO6/c1-24-13(22)7-5-26-6-21(12(7)14(23)25-2)10-3-8(16)11(4-9(10)20)27-15(17,18)19/h3-4H,5-6H2,1-2H3.
What are the key properties of dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 566.06 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).