5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one

C12H14F3N3O — CID 59300746

IUPAC5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one
SMILESCC1(C)C(=O)N(CC(F)(F)F)c2cc(N)c(N)cc21
InChIInChI=1S/C12H14F3N3O/c1-11(2)6-3-7(16)8(17)4-9(6)18(10(11)19)5-12(13,14)15/h3-4H,5,16-17H2,1-2H3
InChIKeyRBXZBHPOWKAXHA-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.04
Rot. Bonds1

About 5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one

5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one (PubChem CID 59300746) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one.

Molecular Properties

Compound Name5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one
PubChem CID59300746
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one
SMILESCC1(C)C(=O)N(CC(F)(F)F)c2cc(N)c(N)cc21
InChIInChI=1S/C12H14F3N3O/c1-11(2)6-3-7(16)8(17)4-9(6)18(10(11)19)5-12(13,14)15/h3-4H,5,16-17H2,1-2H3
InChIKeyRBXZBHPOWKAXHA-UHFFFAOYSA-N
XLogP2.04
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one?
The IUPAC name of 5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one (CID 59300746) is 5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one.
What is the SMILES notation for 5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one?
The canonical SMILES for 5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one is CC1(C)C(=O)N(CC(F)(F)F)c2cc(N)c(N)cc21.
What is the InChIKey of 5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one?
The InChIKey is RBXZBHPOWKAXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-11(2)6-3-7(16)8(17)4-9(6)18(10(11)19)5-12(13,14)15/h3-4H,5,16-17H2,1-2H3.
What are the key properties of 5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one?
5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one has a molecular weight of 273.26 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one is sourced from PubChem (CID 59300746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).