5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H22F2N2 — CID 66208119

IUPAC5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H22F2N2/c1-3-16-13-8-19-7-12(13)9-20(16)10(2)11-4-5-14(17)15(18)6-11/h4-6,10,12-13,16,19H,3,7-9H2,1-2H3
InChIKeyVLFPICXZJAJOST-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.96
Rot. Bonds3

About 5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66208119) has the molecular formula C16H22F2N2 and a molecular weight of 280.36 g/mol. Its IUPAC name is 5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66208119
Molecular FormulaC16H22F2N2
Molecular Weight280.36 g/mol
Exact Mass280.18
IUPAC Name5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H22F2N2/c1-3-16-13-8-19-7-12(13)9-20(16)10(2)11-4-5-14(17)15(18)6-11/h4-6,10,12-13,16,19H,3,7-9H2,1-2H3
InChIKeyVLFPICXZJAJOST-UHFFFAOYSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66208119) is 5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1C(C)c1ccc(F)c(F)c1.
What is the InChIKey of 5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is VLFPICXZJAJOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2/c1-3-16-13-8-19-7-12(13)9-20(16)10(2)11-4-5-14(17)15(18)6-11/h4-6,10,12-13,16,19H,3,7-9H2,1-2H3.
What are the key properties of 5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 280.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-difluorophenyl)ethyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).