(3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole

C12H12ClFN2 — CID 10354214

IUPAC(3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESFc1cc(C2=C[C@H]3CNC[C@H]3C2)cnc1Cl
InChIInChI=1S/C12H12ClFN2/c13-12-11(14)3-10(6-16-12)7-1-8-4-15-5-9(8)2-7/h1,3,6,8-9,15H,2,4-5H2/t8-,9+/m0/s1
InChIKeyOXLZLZNNUDEYMM-DTWKUNHWSA-N
MW238.69 g/mol
LogP2.50
Rot. Bonds1

About (3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole

(3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 10354214) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is (3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID10354214
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name(3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESFc1cc(C2=C[C@H]3CNC[C@H]3C2)cnc1Cl
InChIInChI=1S/C12H12ClFN2/c13-12-11(14)3-10(6-16-12)7-1-8-4-15-5-9(8)2-7/h1,3,6,8-9,15H,2,4-5H2/t8-,9+/m0/s1
InChIKeyOXLZLZNNUDEYMM-DTWKUNHWSA-N
XLogP2.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole (CID 10354214) is (3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole is Fc1cc(C2=C[C@H]3CNC[C@H]3C2)cnc1Cl.
What is the InChIKey of (3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is OXLZLZNNUDEYMM-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H12ClFN2/c13-12-11(14)3-10(6-16-12)7-1-8-4-15-5-9(8)2-7/h1,3,6,8-9,15H,2,4-5H2/t8-,9+/m0/s1.
What are the key properties of (3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 238.69 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 10354214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).