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

C16H15BrF3NO6 — CID 168635030

IUPACdimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(OC(F)(F)F)cc2Br)COC1
InChIInChI=1S/C16H15BrF3NO6/c1-8-4-9(27-16(18,19)20)5-11(17)12(8)21-7-26-6-10(14(22)24-2)13(21)15(23)25-3/h4-5H,6-7H2,1-3H3
InChIKeyUTXYBIPQVSFZEF-UHFFFAOYSA-N
MW454.20 g/mol
LogP3.05
Rot. Bonds4

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

dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635030) has the molecular formula C16H15BrF3NO6 and a molecular weight of 454.20 g/mol. Its IUPAC name is dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635030
Molecular FormulaC16H15BrF3NO6
Molecular Weight454.20 g/mol
Exact Mass453.00
IUPAC Namedimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(OC(F)(F)F)cc2Br)COC1
InChIInChI=1S/C16H15BrF3NO6/c1-8-4-9(27-16(18,19)20)5-11(17)12(8)21-7-26-6-10(14(22)24-2)13(21)15(23)25-3/h4-5H,6-7H2,1-3H3
InChIKeyUTXYBIPQVSFZEF-UHFFFAOYSA-N
XLogP3.05
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.20
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631760
dimethyl 3-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631641
dimethyl 3-[4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600791
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid
CID 168632180
dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635278
dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635793
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634962
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dimethylbenzoic acid
CID 168631759
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid
CID 168633971
dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634237
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635030) is dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C)cc(OC(F)(F)F)cc2Br)COC1.
What is the InChIKey of dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is UTXYBIPQVSFZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO6/c1-8-4-9(27-16(18,19)20)5-11(17)12(8)21-7-26-6-10(14(22)24-2)13(21)15(23)25-3/h4-5H,6-7H2,1-3H3.
What are the key properties of dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 454.20 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).