(4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate

C13H10BrFN2O2 — CID 7760460

IUPAC(4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2ccc(Br)cc2F)cn1
InChIInChI=1S/C13H10BrFN2O2/c1-8-5-17-12(6-16-8)13(18)19-7-9-2-3-10(14)4-11(9)15/h2-6H,7H2,1H3
InChIKeyXVJKSUNNGMRUDD-UHFFFAOYSA-N
MW325.14 g/mol
LogP3.04
Rot. Bonds3

About (4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate

(4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate (PubChem CID 7760460) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate
PubChem CID7760460
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name(4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2ccc(Br)cc2F)cn1
InChIInChI=1S/C13H10BrFN2O2/c1-8-5-17-12(6-16-8)13(18)19-7-9-2-3-10(14)4-11(9)15/h2-6H,7H2,1H3
InChIKeyXVJKSUNNGMRUDD-UHFFFAOYSA-N
XLogP3.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Bromophenyl)methyl 5-methylpyrazine-2-carboxylate
CID 4804238
[2-(4-Fluorophenyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7950188
2-(4-Bromophenyl)-2-oxoethyl pyrazine-2-carboxylate
CID 882245
4-(Methoxycarbonyl)benzyl 2-pyrazinecarboxylate
CID 895194
2-Chloro-6-fluorobenzyl 2-pyrazinecarboxylate
CID 977894
Benzyl 5-chloropyrazine-2-carboxylate
CID 465035
Benzyl pyrazine-2-carboxylate
CID 465059
[4-(Trifluoromethyl)phenyl]methyl pyrazine-2-carboxylate
CID 482666
Phenethyl 5-chloropyrazine-2-carboxylate
CID 465457
(4-Bromophenyl)methyl 5-chloropyrazine-2-carboxylate
CID 465458
1-(4-Bromophenyl)ethyl 5-chloropyrazine-2-carboxylate
CID 465459
(4-Cyanophenyl)methyl 5-methylpyrazine-2-carboxylate
CID 2562877

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate (CID 7760460) is (4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCc2ccc(Br)cc2F)cn1.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate?
The InChIKey is XVJKSUNNGMRUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c1-8-5-17-12(6-16-8)13(18)19-7-9-2-3-10(14)4-11(9)15/h2-6H,7H2,1H3.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate?
(4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate has a molecular weight of 325.14 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7760460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).