5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one

C11H8BrF3N2O — CID 175534614

IUPAC5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one
SMILESCN1C(=O)C(=NC(F)C(F)F)c2cc(Br)ccc21
InChIInChI=1S/C11H8BrF3N2O/c1-17-7-3-2-5(12)4-6(7)8(11(17)18)16-10(15)9(13)14/h2-4,9-10H,1H3
InChIKeyLIULNHAIFAJNPD-UHFFFAOYSA-N
MW321.10 g/mol
LogP2.78
Rot. Bonds2

About 5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one

5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one (PubChem CID 175534614) has the molecular formula C11H8BrF3N2O and a molecular weight of 321.10 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one
PubChem CID175534614
Molecular FormulaC11H8BrF3N2O
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one
SMILESCN1C(=O)C(=NC(F)C(F)F)c2cc(Br)ccc21
InChIInChI=1S/C11H8BrF3N2O/c1-17-7-3-2-5(12)4-6(7)8(11(17)18)16-10(15)9(13)14/h2-4,9-10H,1H3
InChIKeyLIULNHAIFAJNPD-UHFFFAOYSA-N
XLogP2.78
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one?
The IUPAC name of 5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one (CID 175534614) is 5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one?
The canonical SMILES for 5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one is CN1C(=O)C(=NC(F)C(F)F)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one?
The InChIKey is LIULNHAIFAJNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O/c1-17-7-3-2-5(12)4-6(7)8(11(17)18)16-10(15)9(13)14/h2-4,9-10H,1H3.
What are the key properties of 5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one?
5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one has a molecular weight of 321.10 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-(1,2,2-trifluoroethylimino)indol-2-one is sourced from PubChem (CID 175534614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).