(2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate

C12H6F5N3O2 — CID 16594720

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H6F5N3O2/c13-5-4(6(14)8(16)9(17)7(5)15)3-22-12(21)10-11(18)20-2-1-19-10/h1-2H,3H2,(H2,18,20)
InChIKeyXHHOCSXTNPPXAR-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.11
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate

(2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate (PubChem CID 16594720) has the molecular formula C12H6F5N3O2 and a molecular weight of 319.19 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate
PubChem CID16594720
Molecular FormulaC12H6F5N3O2
Molecular Weight319.19 g/mol
Exact Mass319.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H6F5N3O2/c13-5-4(6(14)8(16)9(17)7(5)15)3-22-12(21)10-11(18)20-2-1-19-10/h1-2H,3H2,(H2,18,20)
InChIKeyXHHOCSXTNPPXAR-UHFFFAOYSA-N
XLogP2.11
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate (CID 16594720) is (2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is XHHOCSXTNPPXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5N3O2/c13-5-4(6(14)8(16)9(17)7(5)15)3-22-12(21)10-11(18)20-2-1-19-10/h1-2H,3H2,(H2,18,20).
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate?
(2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 319.19 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 16594720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).