6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione

C9H6F3NO2 — CID 154640872

IUPAC6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione
SMILESO=C1NC2=CC(C(F)(F)F)=CCC2C1=O
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)4-1-2-5-6(3-4)13-8(15)7(5)14/h1,3,5H,2H2,(H,13,15)
InChIKeyDCXRNQMXJMFEBM-UHFFFAOYSA-N
MW217.15 g/mol
LogP1.08
Rot. Bonds

About 6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione

6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione (PubChem CID 154640872) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione
PubChem CID154640872
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione
SMILESO=C1NC2=CC(C(F)(F)F)=CCC2C1=O
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)4-1-2-5-6(3-4)13-8(15)7(5)14/h1,3,5H,2H2,(H,13,15)
InChIKeyDCXRNQMXJMFEBM-UHFFFAOYSA-N
XLogP1.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.08
H-Bond Donors ≤ 51
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 6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione?
The IUPAC name of 6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione (CID 154640872) is 6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione.
What is the SMILES notation for 6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione?
The canonical SMILES for 6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione is O=C1NC2=CC(C(F)(F)F)=CCC2C1=O.
What is the InChIKey of 6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione?
The InChIKey is DCXRNQMXJMFEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)4-1-2-5-6(3-4)13-8(15)7(5)14/h1,3,5H,2H2,(H,13,15).
What are the key properties of 6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione?
6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione has a molecular weight of 217.15 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione is sourced from PubChem (CID 154640872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).