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

C11H9BrF3NO — CID 61097937

IUPAC5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Br)C(F)(F)F)ccc21
InChIInChI=1S/C11H9BrF3NO/c1-16-8-3-2-6(10(12)11(13,14)15)4-7(8)5-9(16)17/h2-4,10H,5H2,1H3
InChIKeyZFBXHBKLWAXJAJ-UHFFFAOYSA-N
MW308.10 g/mol
LogP3.20
Rot. Bonds1

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

5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one (PubChem CID 61097937) has the molecular formula C11H9BrF3NO and a molecular weight of 308.10 g/mol. Its IUPAC name is 5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one
PubChem CID61097937
Molecular FormulaC11H9BrF3NO
Molecular Weight308.10 g/mol
Exact Mass306.98
IUPAC Name5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(C(Br)C(F)(F)F)ccc21
InChIInChI=1S/C11H9BrF3NO/c1-16-8-3-2-6(10(12)11(13,14)15)4-7(8)5-9(16)17/h2-4,10H,5H2,1H3
InChIKeyZFBXHBKLWAXJAJ-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)-3H-indol-2-one
CID 61087034
5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61098137
1-methyl-5-(2,2,3,3-tetrafluoro-1-hydroxypropyl)-3H-indol-2-one
CID 79660633
5-(1-chloroethyl)-1-methyl-3H-indol-2-one
CID 61084186
5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 79660832
5-(1,2-diamino-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 116932622
5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220
5-[bromo-(3-iodophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61096337
5-[bromo-(3-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61098342
5-[bromo-(5-methylthiophen-2-yl)methyl]-1-methyl-3H-indol-2-one
CID 61097344
5-(1-bromo-2-cyclopentylethyl)-1-methyl-3H-indol-2-one
CID 61098748

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one?
The IUPAC name of 5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one (CID 61097937) is 5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(C(Br)C(F)(F)F)ccc21.
What is the InChIKey of 5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one?
The InChIKey is ZFBXHBKLWAXJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO/c1-16-8-3-2-6(10(12)11(13,14)15)4-7(8)5-9(16)17/h2-4,10H,5H2,1H3.
What are the key properties of 5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one?
5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one has a molecular weight of 308.10 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2,2,2-trifluoroethyl)-1-methyl-3H-indol-2-one is sourced from PubChem (CID 61097937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).