(1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

C11H12ClFN2 — CID 11085509

IUPAC(1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESFc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1Cl
InChIInChI=1S/C11H12ClFN2/c12-9-3-6(5-14-11(9)13)8-4-7-1-2-10(8)15-7/h3,5,7-8,10,15H,1-2,4H2/t7-,8+,10+/m0/s1
InChIKeyNRFLJMLBYYSXSW-QXFUBDJGSA-N
MW226.68 g/mol
LogP2.48
Rot. Bonds1

About (1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

(1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 11085509) has the molecular formula C11H12ClFN2 and a molecular weight of 226.68 g/mol. Its IUPAC name is (1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
PubChem CID11085509
Molecular FormulaC11H12ClFN2
Molecular Weight226.68 g/mol
Exact Mass226.07
IUPAC Name(1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESFc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1Cl
InChIInChI=1S/C11H12ClFN2/c12-9-3-6(5-14-11(9)13)8-4-7-1-2-10(8)15-7/h3,5,7-8,10,15H,1-2,4H2/t7-,8+,10+/m0/s1
InChIKeyNRFLJMLBYYSXSW-QXFUBDJGSA-N
XLogP2.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (CID 11085509) is (1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is Fc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1Cl.
What is the InChIKey of (1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is NRFLJMLBYYSXSW-QXFUBDJGSA-N. The full InChI is InChI=1S/C11H12ClFN2/c12-9-3-6(5-14-11(9)13)8-4-7-1-2-10(8)15-7/h3,5,7-8,10,15H,1-2,4H2/t7-,8+,10+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
(1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 226.68 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(5-chloro-6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 11085509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).