4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione

C14H14F3NO2 — CID 115514292

IUPAC4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione
SMILESCc1ccc(C)c2c1C(=O)C(=O)N2CCCC(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-8-4-5-9(2)11-10(8)12(19)13(20)18(11)7-3-6-14(15,16)17/h4-5H,3,6-7H2,1-2H3
InChIKeyGBVPSGVZFLAEDH-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.18
Rot. Bonds3

About 4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione

4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione (PubChem CID 115514292) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione
PubChem CID115514292
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione
SMILESCc1ccc(C)c2c1C(=O)C(=O)N2CCCC(F)(F)F
InChIInChI=1S/C14H14F3NO2/c1-8-4-5-9(2)11-10(8)12(19)13(20)18(11)7-3-6-14(15,16)17/h4-5H,3,6-7H2,1-2H3
InChIKeyGBVPSGVZFLAEDH-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.18
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 4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione?
The IUPAC name of 4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione (CID 115514292) is 4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione.
What is the SMILES notation for 4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione?
The canonical SMILES for 4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione is Cc1ccc(C)c2c1C(=O)C(=O)N2CCCC(F)(F)F.
What is the InChIKey of 4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione?
The InChIKey is GBVPSGVZFLAEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-8-4-5-9(2)11-10(8)12(19)13(20)18(11)7-3-6-14(15,16)17/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione?
4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione has a molecular weight of 285.26 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1-(4,4,4-trifluorobutyl)indole-2,3-dione is sourced from PubChem (CID 115514292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).