1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione

C14H16F3NO2 — CID 69108699

IUPAC1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione
SMILESCCCCCN1C(=O)C(=O)C2=CC=CC(C(F)(F)F)C21
InChIInChI=1S/C14H16F3NO2/c1-2-3-4-8-18-11-9(12(19)13(18)20)6-5-7-10(11)14(15,16)17/h5-7,10-11H,2-4,8H2,1H3
InChIKeySLZJYJSMJZIJMC-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.63
Rot. Bonds4

About 1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione

1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione (PubChem CID 69108699) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione.

Molecular Properties

Compound Name1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione
PubChem CID69108699
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione
SMILESCCCCCN1C(=O)C(=O)C2=CC=CC(C(F)(F)F)C21
InChIInChI=1S/C14H16F3NO2/c1-2-3-4-8-18-11-9(12(19)13(18)20)6-5-7-10(11)14(15,16)17/h5-7,10-11H,2-4,8H2,1H3
InChIKeySLZJYJSMJZIJMC-UHFFFAOYSA-N
XLogP2.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione?
The IUPAC name of 1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione (CID 69108699) is 1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione.
What is the SMILES notation for 1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione?
The canonical SMILES for 1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione is CCCCCN1C(=O)C(=O)C2=CC=CC(C(F)(F)F)C21.
What is the InChIKey of 1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione?
The InChIKey is SLZJYJSMJZIJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-2-3-4-8-18-11-9(12(19)13(18)20)6-5-7-10(11)14(15,16)17/h5-7,10-11H,2-4,8H2,1H3.
What are the key properties of 1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione?
1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione has a molecular weight of 287.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-7-(trifluoromethyl)-7,7a-dihydroindole-2,3-dione is sourced from PubChem (CID 69108699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).