6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate

C8H5F3N3O3- — CID 5092637

IUPAC6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate
SMILESO=C([O-])c1ccc(NNC(=O)C(F)(F)F)nc1
InChIInChI=1S/C8H6F3N3O3/c9-8(10,11)7(17)14-13-5-2-1-4(3-12-5)6(15)16/h1-3H,(H,12,13)(H,14,17)(H,15,16)/p-1
InChIKeyQBHBUBYFACXPQY-UHFFFAOYSA-M
MW248.14 g/mol
LogP-0.55
Rot. Bonds3

About 6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate

6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate (PubChem CID 5092637) has the molecular formula C8H5F3N3O3- and a molecular weight of 248.14 g/mol. Its IUPAC name is 6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate
PubChem CID5092637
Molecular FormulaC8H5F3N3O3-
Molecular Weight248.14 g/mol
Exact Mass248.03
IUPAC Name6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate
SMILESO=C([O-])c1ccc(NNC(=O)C(F)(F)F)nc1
InChIInChI=1S/C8H6F3N3O3/c9-8(10,11)7(17)14-13-5-2-1-4(3-12-5)6(15)16/h1-3H,(H,12,13)(H,14,17)(H,15,16)/p-1
InChIKeyQBHBUBYFACXPQY-UHFFFAOYSA-M
XLogP-0.55
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate?
The IUPAC name of 6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate (CID 5092637) is 6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate.
What is the SMILES notation for 6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate?
The canonical SMILES for 6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate is O=C([O-])c1ccc(NNC(=O)C(F)(F)F)nc1.
What is the InChIKey of 6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate?
The InChIKey is QBHBUBYFACXPQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6F3N3O3/c9-8(10,11)7(17)14-13-5-2-1-4(3-12-5)6(15)16/h1-3H,(H,12,13)(H,14,17)(H,15,16)/p-1.
What are the key properties of 6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate?
6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate has a molecular weight of 248.14 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carboxylate is sourced from PubChem (CID 5092637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).