2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone

C16H20F3N3O — CID 123768012

IUPAC2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
SMILESCNC(c1ccccc1)N1CCC2CN(C(=O)C(F)(F)F)CC21
InChIInChI=1S/C16H20F3N3O/c1-20-14(11-5-3-2-4-6-11)22-8-7-12-9-21(10-13(12)22)15(23)16(17,18)19/h2-6,12-14,20H,7-10H2,1H3
InChIKeyPXOLIEDYVCQLMO-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.00
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone

2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone (PubChem CID 123768012) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
PubChem CID123768012
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
SMILESCNC(c1ccccc1)N1CCC2CN(C(=O)C(F)(F)F)CC21
InChIInChI=1S/C16H20F3N3O/c1-20-14(11-5-3-2-4-6-11)22-8-7-12-9-21(10-13(12)22)15(23)16(17,18)19/h2-6,12-14,20H,7-10H2,1H3
InChIKeyPXOLIEDYVCQLMO-UHFFFAOYSA-N
XLogP2.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone (CID 123768012) is 2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone is CNC(c1ccccc1)N1CCC2CN(C(=O)C(F)(F)F)CC21.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
The InChIKey is PXOLIEDYVCQLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-20-14(11-5-3-2-4-6-11)22-8-7-12-9-21(10-13(12)22)15(23)16(17,18)19/h2-6,12-14,20H,7-10H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone?
2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone has a molecular weight of 327.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 123768012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).