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

C15H21FN2 — CID 102677891

IUPAC1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1ccccc1F)N1CCCC2CNCC21
InChIInChI=1S/C15H21FN2/c1-11(13-6-2-3-7-14(13)16)18-8-4-5-12-9-17-10-15(12)18/h2-3,6-7,11-12,15,17H,4-5,8-10H2,1H3
InChIKeyJKMZXIRSNUXRMZ-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.57
Rot. Bonds2

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

1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102677891) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102677891
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1ccccc1F)N1CCCC2CNCC21
InChIInChI=1S/C15H21FN2/c1-11(13-6-2-3-7-14(13)16)18-8-4-5-12-9-17-10-15(12)18/h2-3,6-7,11-12,15,17H,4-5,8-10H2,1H3
InChIKeyJKMZXIRSNUXRMZ-UHFFFAOYSA-N
XLogP2.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677965
1-(1-phenylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677894
1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678205
1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678191
1-[1-(2,4,6-trimethylphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678095
1-[1-(3,4-dichlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678131
ethane;1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 158751144
1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678044
1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677871
1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678072
1-(1-cyclopropylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678056
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(2-fluorophenyl)-2-methylpropan-1-amine
CID 115996978

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102677891) is 1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(c1ccccc1F)N1CCCC2CNCC21.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is JKMZXIRSNUXRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-11(13-6-2-3-7-14(13)16)18-8-4-5-12-9-17-10-15(12)18/h2-3,6-7,11-12,15,17H,4-5,8-10H2,1H3.
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 248.34 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102677891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).