6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid

C10H11F3N2O2 — CID 115520089

IUPAC6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NCCCC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)5-2-6-14-8-4-1-3-7(15-8)9(16)17/h1,3-4H,2,5-6H2,(H,14,15)(H,16,17)
InChIKeyMBUZQXOFRKHJAY-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.53
Rot. Bonds5

About 6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid

6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid (PubChem CID 115520089) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid
PubChem CID115520089
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NCCCC(F)(F)F)n1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)5-2-6-14-8-4-1-3-7(15-8)9(16)17/h1,3-4H,2,5-6H2,(H,14,15)(H,16,17)
InChIKeyMBUZQXOFRKHJAY-UHFFFAOYSA-N
XLogP2.53
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid?
The IUPAC name of 6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid (CID 115520089) is 6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid is O=C(O)c1cccc(NCCCC(F)(F)F)n1.
What is the InChIKey of 6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid?
The InChIKey is MBUZQXOFRKHJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c11-10(12,13)5-2-6-14-8-4-1-3-7(15-8)9(16)17/h1,3-4H,2,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid?
6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid has a molecular weight of 248.20 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,4-trifluorobutylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 115520089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).