[3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate

C14H11F3N2O2 — CID 17435546

IUPAC[3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C14H11F3N2O2/c1-9-6-19-12(7-18-9)13(20)21-8-10-3-2-4-11(5-10)14(15,16)17/h2-7H,8H2,1H3
InChIKeyIGAUEEQBOXDLNN-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.16
Rot. Bonds3

About [3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate

[3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate (PubChem CID 17435546) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate
PubChem CID17435546
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C14H11F3N2O2/c1-9-6-19-12(7-18-9)13(20)21-8-10-3-2-4-11(5-10)14(15,16)17/h2-7H,8H2,1H3
InChIKeyIGAUEEQBOXDLNN-UHFFFAOYSA-N
XLogP3.16
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate (CID 17435546) is [3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate?
The InChIKey is IGAUEEQBOXDLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-9-6-19-12(7-18-9)13(20)21-8-10-3-2-4-11(5-10)14(15,16)17/h2-7H,8H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate?
[3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate has a molecular weight of 296.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 17435546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).