1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione

C12H12F3NO2 — CID 69108980

IUPAC1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione
SMILESO=C1C(=O)N(CCCC(F)(F)F)C2CC=CC=C12
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)6-3-7-16-9-5-2-1-4-8(9)10(17)11(16)18/h1-2,4,9H,3,5-7H2
InChIKeyFHTYSKDJQRGOQY-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.00
Rot. Bonds3

About 1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione

1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione (PubChem CID 69108980) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione
PubChem CID69108980
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione
SMILESO=C1C(=O)N(CCCC(F)(F)F)C2CC=CC=C12
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)6-3-7-16-9-5-2-1-4-8(9)10(17)11(16)18/h1-2,4,9H,3,5-7H2
InChIKeyFHTYSKDJQRGOQY-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione?
The IUPAC name of 1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione (CID 69108980) is 1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione.
What is the SMILES notation for 1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione?
The canonical SMILES for 1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione is O=C1C(=O)N(CCCC(F)(F)F)C2CC=CC=C12.
What is the InChIKey of 1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione?
The InChIKey is FHTYSKDJQRGOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)6-3-7-16-9-5-2-1-4-8(9)10(17)11(16)18/h1-2,4,9H,3,5-7H2.
What are the key properties of 1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione?
1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione has a molecular weight of 259.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutyl)-7,7a-dihydroindole-2,3-dione is sourced from PubChem (CID 69108980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).