6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid

C9H7F3N2O3 — CID 58445948

IUPAC6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C(F)(F)F)nc1
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)8(17)14-4-6-2-1-5(3-13-6)7(15)16/h1-3H,4H2,(H,14,17)(H,15,16)
InChIKeyMBRXRWSCLNYVHE-UHFFFAOYSA-N
MW248.16 g/mol
LogP0.96
Rot. Bonds3

About 6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid

6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 58445948) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is 6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID58445948
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Name6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C(F)(F)F)nc1
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)8(17)14-4-6-2-1-5(3-13-6)7(15)16/h1-3H,4H2,(H,14,17)(H,15,16)
InChIKeyMBRXRWSCLNYVHE-UHFFFAOYSA-N
XLogP0.96
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid (CID 58445948) is 6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CNC(=O)C(F)(F)F)nc1.
What is the InChIKey of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is MBRXRWSCLNYVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c10-9(11,12)8(17)14-4-6-2-1-5(3-13-6)7(15)16/h1-3H,4H2,(H,14,17)(H,15,16).
What are the key properties of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid?
6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 248.16 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2,2,2-trifluoroacetyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58445948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).