methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate

C13H7BrClF3N2O2 — CID 86634702

IUPACmethyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)cc2)c(Br)nc1C(F)(F)F
InChIInChI=1S/C13H7BrClF3N2O2/c1-22-12(21)9-10(13(16,17)18)20-11(14)8(19-9)6-2-4-7(15)5-3-6/h2-5H,1H3
InChIKeyQFYCLZDGYDXFIE-UHFFFAOYSA-N
MW395.56 g/mol
LogP4.36
Rot. Bonds2

About methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate

methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate (PubChem CID 86634702) has the molecular formula C13H7BrClF3N2O2 and a molecular weight of 395.56 g/mol. Its IUPAC name is methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate
PubChem CID86634702
Molecular FormulaC13H7BrClF3N2O2
Molecular Weight395.56 g/mol
Exact Mass393.93
IUPAC Namemethyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)cc2)c(Br)nc1C(F)(F)F
InChIInChI=1S/C13H7BrClF3N2O2/c1-22-12(21)9-10(13(16,17)18)20-11(14)8(19-9)6-2-4-7(15)5-3-6/h2-5H,1H3
InChIKeyQFYCLZDGYDXFIE-UHFFFAOYSA-N
XLogP4.36
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-6-(4-chlorophenyl)-N-(2-cyclopropyl-2-hydroxypropyl)-3-(trifluoromethyl)pyrazine-2-carboxamide
CID 86634704
methyl 5-bromo-6-(4-chlorophenyl)pyrazine-2-carboxylate
CID 86619571
methyl 4-(4-chlorophenyl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930137
methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-methylpyridine-2-carboxylate
CID 59432126
methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-(1-fluoroethenyl)pyridine-2-carboxylate
CID 59432141
methyl 4-amino-6-(4-chlorophenyl)-5-fluoro-3-(2-trimethylsilylethenyl)pyridine-2-carboxylate
CID 70498124
methyl 3-chloro-5-fluoro-6-(4-iodophenyl)pyridine-2-carboxylate
CID 166584197
methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 10358731
methyl 2-chloro-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487345
methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate
CID 71668549
methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate
CID 131843858
methyl 4-[5-chloro-2-(trifluoromethyl)-1,3-oxazol-4-yl]benzoate
CID 139466538

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate (CID 86634702) is methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate is COC(=O)c1nc(-c2ccc(Cl)cc2)c(Br)nc1C(F)(F)F.
What is the InChIKey of methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate?
The InChIKey is QFYCLZDGYDXFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3N2O2/c1-22-12(21)9-10(13(16,17)18)20-11(14)8(19-9)6-2-4-7(15)5-3-6/h2-5H,1H3.
What are the key properties of methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate?
methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate has a molecular weight of 395.56 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-(4-chlorophenyl)-3-(trifluoromethyl)pyrazine-2-carboxylate is sourced from PubChem (CID 86634702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).