3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C15H16ClF3N2O2 — CID 88537941

IUPAC3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C15H16ClF3N2O2/c16-10-5-9(15(17,18)19)6-11(20-10)21-13-8-3-1-7(2-4-8)12(13)14(22)23/h5-8,12-13H,1-4H2,(H,20,21)(H,22,23)
InChIKeyHAJKHUGSAYQAKU-UHFFFAOYSA-N
MW348.75 g/mol
LogP4.06
Rot. Bonds3

About 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 88537941) has the molecular formula C15H16ClF3N2O2 and a molecular weight of 348.75 g/mol. Its IUPAC name is 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID88537941
Molecular FormulaC15H16ClF3N2O2
Molecular Weight348.75 g/mol
Exact Mass348.09
IUPAC Name3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C15H16ClF3N2O2/c16-10-5-9(15(17,18)19)6-11(20-10)21-13-8-3-1-7(2-4-8)12(13)14(22)23/h5-8,12-13H,1-4H2,(H,20,21)(H,22,23)
InChIKeyHAJKHUGSAYQAKU-UHFFFAOYSA-N
XLogP4.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 54.06
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 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 88537941) is 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is HAJKHUGSAYQAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O2/c16-10-5-9(15(17,18)19)6-11(20-10)21-13-8-3-1-7(2-4-8)12(13)14(22)23/h5-8,12-13H,1-4H2,(H,20,21)(H,22,23).
What are the key properties of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 348.75 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 88537941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).