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

C16H22F2N2 — CID 116790079

IUPAC5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CC(F)(F)c1ccccc1
InChIInChI=1S/C16H22F2N2/c1-2-15-14-9-19-8-12(14)10-20(15)11-16(17,18)13-6-4-3-5-7-13/h3-7,12,14-15,19H,2,8-11H2,1H3
InChIKeyOHJLVTYZXAGRPY-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.71
Rot. Bonds4

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

5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 116790079) has the molecular formula C16H22F2N2 and a molecular weight of 280.36 g/mol. Its IUPAC name is 5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID116790079
Molecular FormulaC16H22F2N2
Molecular Weight280.36 g/mol
Exact Mass280.18
IUPAC Name5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CC(F)(F)c1ccccc1
InChIInChI=1S/C16H22F2N2/c1-2-15-14-9-19-8-12(14)10-20(15)11-16(17,18)13-6-4-3-5-7-13/h3-7,12,14-15,19H,2,8-11H2,1H3
InChIKeyOHJLVTYZXAGRPY-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

Analyze 5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

US11433053, Example 207
CID 155266249
rel-(3aR,6aS)-Octahydro-2-(phenylmethyl)pyrrolo(3,4-c)pyrrole
CID 1514450
rac-(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 117601494
cis-5-Benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461886
rac-(3aR,6aS)-2-benzyl-3a-methyl-octahydropyrrolo[3,4-c]pyrrole
CID 125461887
(3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
CID 92568942
2-Benzyloctahydropyrrolo[3,4-c]pyrrole
CID 4454387
3-Phenyl-octahydrocyclopenta(b)pyrrole
CID 23008733
2-Methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrole
CID 54595550
1-(4-fluorophenyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 84588050
(3R,3aS,9aR)-3-(3-fluorophenyl)-1-pyrrolidin-1-ylsulfonyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine;hydrochloride
CID 127022533
(3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 164642120

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 116790079) is 5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1CC(F)(F)c1ccccc1.
What is the InChIKey of 5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is OHJLVTYZXAGRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2/c1-2-15-14-9-19-8-12(14)10-20(15)11-16(17,18)13-6-4-3-5-7-13/h3-7,12,14-15,19H,2,8-11H2,1H3.
What are the key properties of 5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(2,2-difluoro-2-phenylethyl)-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 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-2-phenylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 116790079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).