5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one

C12H12BrF3N2O2 — CID 79342124

IUPAC5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one
SMILESCCNC1C(=O)Nc2cc(OCC(F)(F)F)c(Br)cc21
InChIInChI=1S/C12H12BrF3N2O2/c1-2-17-10-6-3-7(13)9(20-5-12(14,15)16)4-8(6)18-11(10)19/h3-4,10,17H,2,5H2,1H3,(H,18,19)
InChIKeyYKCDILIYSAGAIY-UHFFFAOYSA-N
MW353.14 g/mol
LogP2.99
Rot. Bonds4

About 5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one

5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one (PubChem CID 79342124) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is 5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one
PubChem CID79342124
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one
SMILESCCNC1C(=O)Nc2cc(OCC(F)(F)F)c(Br)cc21
InChIInChI=1S/C12H12BrF3N2O2/c1-2-17-10-6-3-7(13)9(20-5-12(14,15)16)4-8(6)18-11(10)19/h3-4,10,17H,2,5H2,1H3,(H,18,19)
InChIKeyYKCDILIYSAGAIY-UHFFFAOYSA-N
XLogP2.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Amino-6-methoxy-1,3-dihydro-2H-indol-2-one
CID 45791067
5-Bromo-3-(3-fluoro-4-methoxyanilino)-1,3-dihydroindol-2-one
CID 43380599
3-[3-(Difluoromethoxy)anilino]-1,3-dihydroindol-2-one
CID 43698881
3-Amino-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one
CID 55182985
3-Amino-6-(2-fluorophenoxy)-1,3-dihydroindol-2-one
CID 55184448
3-Amino-6-(4-bromo-2-fluorophenoxy)-1,3-dihydroindol-2-one
CID 63369652
6-(4-Bromo-2-fluorophenoxy)-3-(methylamino)-1,3-dihydroindol-2-one
CID 63369653
3-Amino-6-(3-fluorophenoxy)-1,3-dihydroindol-2-one
CID 63369663
6-(3-Fluorophenoxy)-3-(methylamino)-1,3-dihydroindol-2-one
CID 63369664
3-(Ethylamino)-6-(3-fluorophenoxy)-1,3-dihydroindol-2-one
CID 63369665
6-(2-Fluorophenoxy)-3-(methylamino)-1,3-dihydroindol-2-one
CID 63369796
3-(Ethylamino)-6-(2-fluorophenoxy)-1,3-dihydroindol-2-one
CID 63369797

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one (CID 79342124) is 5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one is CCNC1C(=O)Nc2cc(OCC(F)(F)F)c(Br)cc21.
What is the InChIKey of 5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one?
The InChIKey is YKCDILIYSAGAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c1-2-17-10-6-3-7(13)9(20-5-12(14,15)16)4-8(6)18-11(10)19/h3-4,10,17H,2,5H2,1H3,(H,18,19).
What are the key properties of 5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one?
5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one has a molecular weight of 353.14 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(ethylamino)-6-(2,2,2-trifluoroethoxy)-1,3-dihydroindol-2-one is sourced from PubChem (CID 79342124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).