5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one

C14H18F3N3O — CID 59300979

IUPAC5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one
SMILESCC1(C)C(=O)N(CCCC(F)(F)F)c2cc(N)c(N)cc21
InChIInChI=1S/C14H18F3N3O/c1-13(2)8-6-9(18)10(19)7-11(8)20(12(13)21)5-3-4-14(15,16)17/h6-7H,3-5,18-19H2,1-2H3
InChIKeyXQEYYBYMNKDEFL-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.82
Rot. Bonds3

About 5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one

5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one (PubChem CID 59300979) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one.

Molecular Properties

Compound Name5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one
PubChem CID59300979
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one
SMILESCC1(C)C(=O)N(CCCC(F)(F)F)c2cc(N)c(N)cc21
InChIInChI=1S/C14H18F3N3O/c1-13(2)8-6-9(18)10(19)7-11(8)20(12(13)21)5-3-4-14(15,16)17/h6-7H,3-5,18-19H2,1-2H3
InChIKeyXQEYYBYMNKDEFL-UHFFFAOYSA-N
XLogP2.82
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.82
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-(4,4,4-trifluorobutyl)indol-2-one?
The IUPAC name of 5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one (CID 59300979) is 5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one.
What is the SMILES notation for 5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one?
The canonical SMILES for 5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one is CC1(C)C(=O)N(CCCC(F)(F)F)c2cc(N)c(N)cc21.
What is the InChIKey of 5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one?
The InChIKey is XQEYYBYMNKDEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-13(2)8-6-9(18)10(19)7-11(8)20(12(13)21)5-3-4-14(15,16)17/h6-7H,3-5,18-19H2,1-2H3.
What are the key properties of 5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one?
5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one has a molecular weight of 301.31 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 5,6-diamino-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-one is sourced from PubChem (CID 59300979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).