dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H15BrF5NO6 — CID 168635733

IUPACdimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)COC1
InChIInChI=1S/C21H15BrF5NO6/c1-31-19(29)12-8-33-9-28(17(12)20(30)32-2)15-7-11(22)3-4-16(15)34-18-13(23)5-10(6-14(18)24)21(25,26)27/h3-7H,8-9H2,1-2H3
InChIKeyPHNSWZWPDOTEOG-UHFFFAOYSA-N
MW552.25 g/mol
LogP4.93
Rot. Bonds5

About dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635733) has the molecular formula C21H15BrF5NO6 and a molecular weight of 552.25 g/mol. Its IUPAC name is dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635733
Molecular FormulaC21H15BrF5NO6
Molecular Weight552.25 g/mol
Exact Mass551.00
IUPAC Namedimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)COC1
InChIInChI=1S/C21H15BrF5NO6/c1-31-19(29)12-8-33-9-28(17(12)20(30)32-2)15-7-11(22)3-4-16(15)34-18-13(23)5-10(6-14(18)24)21(25,26)27/h3-7H,8-9H2,1-2H3
InChIKeyPHNSWZWPDOTEOG-UHFFFAOYSA-N
XLogP4.93
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.25
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate
CID 168650253
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid
CID 168631416
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-bromobenzoic acid
CID 168636087
dimethyl 3-(5-fluoro-2-methoxy-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635186
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633095
dimethyl 3-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631641
dimethyl 3-(2-bromo-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631811
dimethyl 3-[5-bromo-2-iodo-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635278

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635733) is dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)COC1.
What is the InChIKey of dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is PHNSWZWPDOTEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF5NO6/c1-31-19(29)12-8-33-9-28(17(12)20(30)32-2)15-7-11(22)3-4-16(15)34-18-13(23)5-10(6-14(18)24)21(25,26)27/h3-7H,8-9H2,1-2H3.
What are the key properties of dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 552.25 g/mol, XLogP of 4.93, 5 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-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).