3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C15H19BrFN — CID 102894108

IUPAC3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESFc1ccc(Br)cc1CCC1NCC2CCCC21
InChIInChI=1S/C15H19BrFN/c16-12-5-6-14(17)10(8-12)4-7-15-13-3-1-2-11(13)9-18-15/h5-6,8,11,13,15,18H,1-4,7,9H2
InChIKeyIDTWFPBHGNCRMZ-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.91
Rot. Bonds3

About 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 102894108) has the molecular formula C15H19BrFN and a molecular weight of 312.23 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID102894108
Molecular FormulaC15H19BrFN
Molecular Weight312.23 g/mol
Exact Mass311.07
IUPAC Name3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESFc1ccc(Br)cc1CCC1NCC2CCCC21
InChIInChI=1S/C15H19BrFN/c16-12-5-6-14(17)10(8-12)4-7-15-13-3-1-2-11(13)9-18-15/h5-6,8,11,13,15,18H,1-4,7,9H2
InChIKeyIDTWFPBHGNCRMZ-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole with MolForge

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Related Compounds

3-[2-(3-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 102894120
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(3-bromophenyl)ethanol
CID 102894010
2-[2-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine
CID 104703835
3-[2-(4-methylsulfonylphenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 102894110
3-(fluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
CID 84718322
4-bromo-2-but-3-ynyl-1-fluorobenzene
CID 83933892
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 75480027
5-bromo-2-fluoro-N-(2-pyrrolidin-2-ylcyclopentyl)aniline
CID 79544499
3-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 102894211
2-(5-bromo-2-fluorophenyl)-1-piperidin-2-ylethanone
CID 116547913
1-[(5-bromo-2-fluorophenyl)methyl]-2-methylcyclopentan-1-ol
CID 65154192
2-[(5-bromo-2-fluorophenyl)methyl]piperazine
CID 116825334

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 102894108) is 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is Fc1ccc(Br)cc1CCC1NCC2CCCC21.
What is the InChIKey of 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is IDTWFPBHGNCRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN/c16-12-5-6-14(17)10(8-12)4-7-15-13-3-1-2-11(13)9-18-15/h5-6,8,11,13,15,18H,1-4,7,9H2.
What are the key properties of 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 312.23 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 102894108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).