2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone

C16H19F3N2O — CID 22647070

IUPAC2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone
SMILESCC(c1ccccc1)N1CCC2CN(C(=O)C(F)(F)F)CC21
InChIInChI=1S/C16H19F3N2O/c1-11(12-5-3-2-4-6-12)21-8-7-13-9-20(10-14(13)21)15(22)16(17,18)19/h2-6,11,13-14H,7-10H2,1H3
InChIKeyJNEJHGZIUNFUBG-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.84
Rot. Bonds2

About 2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone

2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone (PubChem CID 22647070) has the molecular formula C16H19F3N2O and a molecular weight of 312.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone
PubChem CID22647070
Molecular FormulaC16H19F3N2O
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone
SMILESCC(c1ccccc1)N1CCC2CN(C(=O)C(F)(F)F)CC21
InChIInChI=1S/C16H19F3N2O/c1-11(12-5-3-2-4-6-12)21-8-7-13-9-20(10-14(13)21)15(22)16(17,18)19/h2-6,11,13-14H,7-10H2,1H3
InChIKeyJNEJHGZIUNFUBG-UHFFFAOYSA-N
XLogP2.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone (CID 22647070) is 2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone is CC(c1ccccc1)N1CCC2CN(C(=O)C(F)(F)F)CC21.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone?
The InChIKey is JNEJHGZIUNFUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-11(12-5-3-2-4-6-12)21-8-7-13-9-20(10-14(13)21)15(22)16(17,18)19/h2-6,11,13-14H,7-10H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone?
2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone has a molecular weight of 312.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(1-phenylethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]ethanone is sourced from PubChem (CID 22647070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).