7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one

C13H12F3N3O2 — CID 67937756

IUPAC7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(C(F)(F)F)N3
InChIInChI=1S/C13H12F3N3O2/c1-5(20)12(2)6-3-8-9(4-7(6)19-11(12)21)18-10(17-8)13(14,15)16/h3-4,10,17-18H,1-2H3,(H,19,21)
InChIKeyYCYSTJBAYTYSFO-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.21
Rot. Bonds1

About 7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one

7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 67937756) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
PubChem CID67937756
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one
SMILESCC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(C(F)(F)F)N3
InChIInChI=1S/C13H12F3N3O2/c1-5(20)12(2)6-3-8-9(4-7(6)19-11(12)21)18-10(17-8)13(14,15)16/h3-4,10,17-18H,1-2H3,(H,19,21)
InChIKeyYCYSTJBAYTYSFO-UHFFFAOYSA-N
XLogP2.21
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one (CID 67937756) is 7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one is CC(=O)C1(C)C(=O)Nc2cc3c(cc21)NC(C(F)(F)F)N3.
What is the InChIKey of 7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is YCYSTJBAYTYSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-5(20)12(2)6-3-8-9(4-7(6)19-11(12)21)18-10(17-8)13(14,15)16/h3-4,10,17-18H,1-2H3,(H,19,21).
What are the key properties of 7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one?
7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 299.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-7-methyl-2-(trifluoromethyl)-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 67937756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).