2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C12H15F3N2O2 — CID 69298178

IUPAC2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCCCCNc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-2-3-4-7-16-10-8(11(18)19)5-6-9(17-10)12(13,14)15/h5-6H,2-4,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyCUJRABLTCVFFET-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.40
Rot. Bonds6

About 2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 69298178) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID69298178
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCCCCNc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H15F3N2O2/c1-2-3-4-7-16-10-8(11(18)19)5-6-9(17-10)12(13,14)15/h5-6H,2-4,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyCUJRABLTCVFFET-UHFFFAOYSA-N
XLogP3.40
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.40
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 2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 69298178) is 2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CCCCCNc1nc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is CUJRABLTCVFFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-2-3-4-7-16-10-8(11(18)19)5-6-9(17-10)12(13,14)15/h5-6H,2-4,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 276.26 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 69298178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).