2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H23F2N3O3 — CID 49071839

IUPAC2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H23F2N3O3/c17-13(18)9-19-5-7-20(8-6-19)14(22)10-21-15(23)11-3-1-2-4-12(11)16(21)24/h11-13H,1-10H2
InChIKeyWOLXPDBJCGCHKK-UHFFFAOYSA-N
MW343.37 g/mol
LogP0.57
Rot. Bonds4

About 2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 49071839) has the molecular formula C16H23F2N3O3 and a molecular weight of 343.37 g/mol. Its IUPAC name is 2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID49071839
Molecular FormulaC16H23F2N3O3
Molecular Weight343.37 g/mol
Exact Mass343.17
IUPAC Name2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H23F2N3O3/c17-13(18)9-19-5-7-20(8-6-19)14(22)10-21-15(23)11-3-1-2-4-12(11)16(21)24/h11-13H,1-10H2
InChIKeyWOLXPDBJCGCHKK-UHFFFAOYSA-N
XLogP0.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 49071839) is 2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CN1C(=O)C2CCCCC2C1=O)N1CCN(CC(F)F)CC1.
What is the InChIKey of 2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WOLXPDBJCGCHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O3/c17-13(18)9-19-5-7-20(8-6-19)14(22)10-21-15(23)11-3-1-2-4-12(11)16(21)24/h11-13H,1-10H2.
What are the key properties of 2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 343.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 49071839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).