5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid

C9H9F3N2O3 — CID 82792336

IUPAC5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OCCCC(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)2-1-3-17-7-5-13-6(4-14-7)8(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyDCKBBKVBUCMPOM-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.90
Rot. Bonds5

About 5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid

5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid (PubChem CID 82792336) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid
PubChem CID82792336
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(OCCCC(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)2-1-3-17-7-5-13-6(4-14-7)8(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyDCKBBKVBUCMPOM-UHFFFAOYSA-N
XLogP1.90
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid (CID 82792336) is 5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid is O=C(O)c1cnc(OCCCC(F)(F)F)cn1.
What is the InChIKey of 5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid?
The InChIKey is DCKBBKVBUCMPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)2-1-3-17-7-5-13-6(4-14-7)8(15)16/h4-5H,1-3H2,(H,15,16).
What are the key properties of 5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid?
5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid has a molecular weight of 250.18 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluorobutoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 82792336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).