7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one

C13H12F5N3O — CID 88522637

IUPAC7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCC1(C)C(=O)Nc2cc3c(cc21)NC(C(F)(F)C(F)(F)F)N3
InChIInChI=1S/C13H12F5N3O/c1-11(2)5-3-7-8(4-6(5)21-10(11)22)20-9(19-7)12(14,15)13(16,17)18/h3-4,9,19-20H,1-2H3,(H,21,22)
InChIKeyDSOLAQQSPOPVKI-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.28
Rot. Bonds1

About 7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one

7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 88522637) has the molecular formula C13H12F5N3O and a molecular weight of 321.25 g/mol. Its IUPAC name is 7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
PubChem CID88522637
Molecular FormulaC13H12F5N3O
Molecular Weight321.25 g/mol
Exact Mass321.09
IUPAC Name7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCC1(C)C(=O)Nc2cc3c(cc21)NC(C(F)(F)C(F)(F)F)N3
InChIInChI=1S/C13H12F5N3O/c1-11(2)5-3-7-8(4-6(5)21-10(11)22)20-9(19-7)12(14,15)13(16,17)18/h3-4,9,19-20H,1-2H3,(H,21,22)
InChIKeyDSOLAQQSPOPVKI-UHFFFAOYSA-N
XLogP3.28
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one (CID 88522637) is 7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one is CC1(C)C(=O)Nc2cc3c(cc21)NC(C(F)(F)C(F)(F)F)N3.
What is the InChIKey of 7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is DSOLAQQSPOPVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3O/c1-11(2)5-3-7-8(4-6(5)21-10(11)22)20-9(19-7)12(14,15)13(16,17)18/h3-4,9,19-20H,1-2H3,(H,21,22).
What are the key properties of 7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 321.25 g/mol, XLogP of 3.28, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 88522637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).