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

C16H22F2N2 — CID 176842138

IUPAC5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCc1ccc(C2NCC3CN(CC(F)F)CC32)cc1
InChIInChI=1S/C16H22F2N2/c1-2-11-3-5-12(6-4-11)16-14-9-20(10-15(17)18)8-13(14)7-19-16/h3-6,13-16,19H,2,7-10H2,1H3
InChIKeyXKDFVPHDUSDHDO-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.71
Rot. Bonds4

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

5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 176842138) has the molecular formula C16H22F2N2 and a molecular weight of 280.36 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID176842138
Molecular FormulaC16H22F2N2
Molecular Weight280.36 g/mol
Exact Mass280.18
IUPAC Name5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCc1ccc(C2NCC3CN(CC(F)F)CC32)cc1
InChIInChI=1S/C16H22F2N2/c1-2-11-3-5-12(6-4-11)16-14-9-20(10-15(17)18)8-13(14)7-19-16/h3-6,13-16,19H,2,7-10H2,1H3
InChIKeyXKDFVPHDUSDHDO-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 176842138) is 5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCc1ccc(C2NCC3CN(CC(F)F)CC32)cc1.
What is the InChIKey of 5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is XKDFVPHDUSDHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2/c1-2-11-3-5-12(6-4-11)16-14-9-20(10-15(17)18)8-13(14)7-19-16/h3-6,13-16,19H,2,7-10H2,1H3.
What are the key properties of 5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 280.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethyl)-3-(4-ethylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 176842138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).