[3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate

C13H10F3N3O2 — CID 16594678

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)9-3-1-2-8(6-9)7-21-12(20)10-11(17)19-5-4-18-10/h1-6H,7H2,(H2,17,19)
InChIKeyZTGAZZVKTVSKHZ-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.43
Rot. Bonds3

About [3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate

[3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate (PubChem CID 16594678) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate
PubChem CID16594678
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)9-3-1-2-8(6-9)7-21-12(20)10-11(17)19-5-4-18-10/h1-6H,7H2,(H2,17,19)
InChIKeyZTGAZZVKTVSKHZ-UHFFFAOYSA-N
XLogP2.43
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate (CID 16594678) is [3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is ZTGAZZVKTVSKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)9-3-1-2-8(6-9)7-21-12(20)10-11(17)19-5-4-18-10/h1-6H,7H2,(H2,17,19).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 297.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 16594678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).