[4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate

C13H9F3N2O2 — CID 117212841

IUPAC[4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate
SMILESNc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)8-4-6-9(7-5-8)20-12(19)10-2-1-3-11(17)18-10/h1-7H,(H2,17,18)
InChIKeyPGYKPQOUNMMLPI-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.90
Rot. Bonds2

About [4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate

[4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate (PubChem CID 117212841) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate
PubChem CID117212841
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name[4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate
SMILESNc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)8-4-6-9(7-5-8)20-12(19)10-2-1-3-11(17)18-10/h1-7H,(H2,17,18)
InChIKeyPGYKPQOUNMMLPI-UHFFFAOYSA-N
XLogP2.90
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate (CID 117212841) is [4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate is Nc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate?
The InChIKey is PGYKPQOUNMMLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-13(15,16)8-4-6-9(7-5-8)20-12(19)10-2-1-3-11(17)18-10/h1-7H,(H2,17,18).
What are the key properties of [4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate?
[4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate has a molecular weight of 282.22 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 6-aminopyridine-2-carboxylate is sourced from PubChem (CID 117212841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).