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

C16H22BrFN2 — CID 66208009

IUPAC5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(c1ccc(F)c(Br)c1)N1CC2CNCC2C1(C)C
InChIInChI=1S/C16H22BrFN2/c1-10(11-4-5-15(18)14(17)6-11)20-9-12-7-19-8-13(12)16(20,2)3/h4-6,10,12-13,19H,7-9H2,1-3H3
InChIKeyAKOACHFXFPTZOO-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.58
Rot. Bonds2

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

5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66208009) has the molecular formula C16H22BrFN2 and a molecular weight of 341.27 g/mol. Its IUPAC name is 5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66208009
Molecular FormulaC16H22BrFN2
Molecular Weight341.27 g/mol
Exact Mass340.10
IUPAC Name5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(c1ccc(F)c(Br)c1)N1CC2CNCC2C1(C)C
InChIInChI=1S/C16H22BrFN2/c1-10(11-4-5-15(18)14(17)6-11)20-9-12-7-19-8-13(12)16(20,2)3/h4-6,10,12-13,19H,7-9H2,1-3H3
InChIKeyAKOACHFXFPTZOO-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66208009) is 5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(c1ccc(F)c(Br)c1)N1CC2CNCC2C1(C)C.
What is the InChIKey of 5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is AKOACHFXFPTZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2/c1-10(11-4-5-15(18)14(17)6-11)20-9-12-7-19-8-13(12)16(20,2)3/h4-6,10,12-13,19H,7-9H2,1-3H3.
What are the key properties of 5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 341.27 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).