3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane

C17H23F2N3O3 — CID 171641902

IUPAC3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane
SMILESCC.CC.O=C1CCC(n2c(=O)n(C(F)F)c3ccccc32)C(=O)N1
InChIInChI=1S/C13H11F2N3O3.2C2H6/c14-12(15)18-8-4-2-1-3-7(8)17(13(18)21)9-5-6-10(19)16-11(9)20;2*1-2/h1-4,9,12H,5-6H2,(H,16,19,20);2*1-2H3
InChIKeyRSJJMKWDEMKLBN-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.23
Rot. Bonds2

About 3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane

3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane (PubChem CID 171641902) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane
PubChem CID171641902
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane
SMILESCC.CC.O=C1CCC(n2c(=O)n(C(F)F)c3ccccc32)C(=O)N1
InChIInChI=1S/C13H11F2N3O3.2C2H6/c14-12(15)18-8-4-2-1-3-7(8)17(13(18)21)9-5-6-10(19)16-11(9)20;2*1-2/h1-4,9,12H,5-6H2,(H,16,19,20);2*1-2H3
InChIKeyRSJJMKWDEMKLBN-UHFFFAOYSA-N
XLogP3.23
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138496531
3-(5-methyl-2-oxo-3-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 171641750
3-(2-oxo-3-prop-2-ynylbenzimidazol-1-yl)piperidine-2,6-dione
CID 162422025
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
3-(3-methyl-2-oxo-5-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 138727887
10-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]decanoic acid
CID 167386252
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane?
The IUPAC name of 3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane (CID 171641902) is 3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane.
What is the SMILES notation for 3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane?
The canonical SMILES for 3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane is CC.CC.O=C1CCC(n2c(=O)n(C(F)F)c3ccccc32)C(=O)N1.
What is the InChIKey of 3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane?
The InChIKey is RSJJMKWDEMKLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3.2C2H6/c14-12(15)18-8-4-2-1-3-7(8)17(13(18)21)9-5-6-10(19)16-11(9)20;2*1-2/h1-4,9,12H,5-6H2,(H,16,19,20);2*1-2H3.
What are the key properties of 3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane?
3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane has a molecular weight of 355.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;ethane is sourced from PubChem (CID 171641902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).