5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid

C8H7F3N2O3 — CID 25116529

IUPAC5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OCCC(F)(F)F)cn1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)1-2-16-6-4-12-5(3-13-6)7(14)15/h3-4H,1-2H2,(H,14,15)
InChIKeyNTCGBGWVHIVISB-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.51
Rot. Bonds4

About 5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid

5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid (PubChem CID 25116529) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid
PubChem CID25116529
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OCCC(F)(F)F)cn1
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)1-2-16-6-4-12-5(3-13-6)7(14)15/h3-4H,1-2H2,(H,14,15)
InChIKeyNTCGBGWVHIVISB-UHFFFAOYSA-N
XLogP1.51
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid (CID 25116529) is 5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid is O=C(O)c1cnc(OCCC(F)(F)F)cn1.
What is the InChIKey of 5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid?
The InChIKey is NTCGBGWVHIVISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)1-2-16-6-4-12-5(3-13-6)7(14)15/h3-4H,1-2H2,(H,14,15).
What are the key properties of 5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid?
5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid has a molecular weight of 236.15 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,3-trifluoropropoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 25116529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).