6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C14H16ClFN2O2 — CID 88538113

IUPAC6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1C(Nc1nc(Cl)ccc1F)C2
InChIInChI=1S/C14H16ClFN2O2/c15-12-4-3-10(16)13(18-12)17-11-6-7-1-2-8(11)9(5-7)14(19)20/h3-4,7-9,11H,1-2,5-6H2,(H,17,18)(H,19,20)
InChIKeyQEBGSUZDRNASMM-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.18
Rot. Bonds3

About 6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 88538113) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is 6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID88538113
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1C(Nc1nc(Cl)ccc1F)C2
InChIInChI=1S/C14H16ClFN2O2/c15-12-4-3-10(16)13(18-12)17-11-6-7-1-2-8(11)9(5-7)14(19)20/h3-4,7-9,11H,1-2,5-6H2,(H,17,18)(H,19,20)
InChIKeyQEBGSUZDRNASMM-UHFFFAOYSA-N
XLogP3.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 88538113) is 6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1CC2CCC1C(Nc1nc(Cl)ccc1F)C2.
What is the InChIKey of 6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is QEBGSUZDRNASMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c15-12-4-3-10(16)13(18-12)17-11-6-7-1-2-8(11)9(5-7)14(19)20/h3-4,7-9,11H,1-2,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 298.75 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 88538113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).