1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H19Cl2FN2 — CID 102677965

IUPAC1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCCC2CNCC21
InChIInChI=1S/C15H19Cl2FN2/c1-9(11-5-14(18)13(17)6-12(11)16)20-4-2-3-10-7-19-8-15(10)20/h5-6,9-10,15,19H,2-4,7-8H2,1H3
InChIKeyRAPNETMDJLLJPJ-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.88
Rot. Bonds2

About 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102677965) has the molecular formula C15H19Cl2FN2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102677965
Molecular FormulaC15H19Cl2FN2
Molecular Weight317.24 g/mol
Exact Mass316.09
IUPAC Name1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cc(F)c(Cl)cc1Cl)N1CCCC2CNCC21
InChIInChI=1S/C15H19Cl2FN2/c1-9(11-5-14(18)13(17)6-12(11)16)20-4-2-3-10-7-19-8-15(10)20/h5-6,9-10,15,19H,2-4,7-8H2,1H3
InChIKeyRAPNETMDJLLJPJ-UHFFFAOYSA-N
XLogP3.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677891
1-[1-(3,4-dichlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678131
1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678205
1-[1-(2,4,6-trimethylphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678095
ethane;1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 158751144
1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678191
1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678044
1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678143
1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677871
1-(1-cyclopropylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678056
1-[1-(2,5-dichlorophenyl)ethyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62274734
1-(1-phenylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677894

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102677965) is 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(c1cc(F)c(Cl)cc1Cl)N1CCCC2CNCC21.
What is the InChIKey of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is RAPNETMDJLLJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2FN2/c1-9(11-5-14(18)13(17)6-12(11)16)20-4-2-3-10-7-19-8-15(10)20/h5-6,9-10,15,19H,2-4,7-8H2,1H3.
What are the key properties of 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 317.24 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102677965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).