5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one

C12H14F3N3O2 — CID 63827282

IUPAC5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one
SMILESNc1cc2c(cc1NCCOCC(F)(F)F)NC(=O)C2
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)6-20-2-1-17-10-5-9-7(3-8(10)16)4-11(19)18-9/h3,5,17H,1-2,4,6,16H2,(H,18,19)
InChIKeyFZKCGKPTFVUOHD-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.75
Rot. Bonds5

About 5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one

5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one (PubChem CID 63827282) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one
PubChem CID63827282
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one
SMILESNc1cc2c(cc1NCCOCC(F)(F)F)NC(=O)C2
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)6-20-2-1-17-10-5-9-7(3-8(10)16)4-11(19)18-9/h3,5,17H,1-2,4,6,16H2,(H,18,19)
InChIKeyFZKCGKPTFVUOHD-UHFFFAOYSA-N
XLogP1.75
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one (CID 63827282) is 5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one is Nc1cc2c(cc1NCCOCC(F)(F)F)NC(=O)C2.
What is the InChIKey of 5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one?
The InChIKey is FZKCGKPTFVUOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)6-20-2-1-17-10-5-9-7(3-8(10)16)4-11(19)18-9/h3,5,17H,1-2,4,6,16H2,(H,18,19).
What are the key properties of 5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one?
5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one has a molecular weight of 289.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 63827282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).