5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one

C12H12BrF3N2O2 — CID 79336746

IUPAC5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one
SMILESCN(CCC(F)(F)F)c1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C12H12BrF3N2O2/c1-18(3-2-12(14,15)16)9-5-8-6(4-7(9)13)10(19)11(20)17-8/h4-5,10,19H,2-3H2,1H3,(H,17,20)
InChIKeyWYAXIAOBAVMFGL-UHFFFAOYSA-N
MW353.14 g/mol
LogP2.82
Rot. Bonds3

About 5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one

5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one (PubChem CID 79336746) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one
PubChem CID79336746
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one
SMILESCN(CCC(F)(F)F)c1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C12H12BrF3N2O2/c1-18(3-2-12(14,15)16)9-5-8-6(4-7(9)13)10(19)11(20)17-8/h4-5,10,19H,2-3H2,1H3,(H,17,20)
InChIKeyWYAXIAOBAVMFGL-UHFFFAOYSA-N
XLogP2.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one (CID 79336746) is 5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one is CN(CCC(F)(F)F)c1cc2c(cc1Br)C(O)C(=O)N2.
What is the InChIKey of 5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one?
The InChIKey is WYAXIAOBAVMFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c1-18(3-2-12(14,15)16)9-5-8-6(4-7(9)13)10(19)11(20)17-8/h4-5,10,19H,2-3H2,1H3,(H,17,20).
What are the key properties of 5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one?
5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one has a molecular weight of 353.14 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 79336746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).