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

C13H16F3N3O — CID 59300975

IUPAC5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one
SMILESCC1(C)C(=O)N(CCC(F)(F)F)c2cc(N)c(N)cc21
InChIInChI=1S/C13H16F3N3O/c1-12(2)7-5-8(17)9(18)6-10(7)19(11(12)20)4-3-13(14,15)16/h5-6H,3-4,17-18H2,1-2H3
InChIKeyDNAKZTZLAQHJSH-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.43
Rot. Bonds2

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

5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one (PubChem CID 59300975) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one.

Molecular Properties

Compound Name5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one
PubChem CID59300975
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one
SMILESCC1(C)C(=O)N(CCC(F)(F)F)c2cc(N)c(N)cc21
InChIInChI=1S/C13H16F3N3O/c1-12(2)7-5-8(17)9(18)6-10(7)19(11(12)20)4-3-13(14,15)16/h5-6H,3-4,17-18H2,1-2H3
InChIKeyDNAKZTZLAQHJSH-UHFFFAOYSA-N
XLogP2.43
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.43
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-(3,3,3-trifluoropropyl)indol-2-one?
The IUPAC name of 5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one (CID 59300975) is 5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one.
What is the SMILES notation for 5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one?
The canonical SMILES for 5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one is CC1(C)C(=O)N(CCC(F)(F)F)c2cc(N)c(N)cc21.
What is the InChIKey of 5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one?
The InChIKey is DNAKZTZLAQHJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-12(2)7-5-8(17)9(18)6-10(7)19(11(12)20)4-3-13(14,15)16/h5-6H,3-4,17-18H2,1-2H3.
What are the key properties of 5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one?
5,6-diamino-3,3-dimethyl-1-(3,3,3-trifluoropropyl)indol-2-one has a molecular weight of 287.29 g/mol, XLogP of 2.43, 2 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-(3,3,3-trifluoropropyl)indol-2-one is sourced from PubChem (CID 59300975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).