5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione

C13H11F4NO3 — CID 61491397

IUPAC5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCCOCC(F)(F)F)c2ccc(F)cc21
InChIInChI=1S/C13H11F4NO3/c14-8-2-3-10-9(6-8)11(19)12(20)18(10)4-1-5-21-7-13(15,16)17/h2-3,6H,1,4-5,7H2
InChIKeyFXCLOVBMFGRJQG-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.32
Rot. Bonds5

About 5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione

5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione (PubChem CID 61491397) has the molecular formula C13H11F4NO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is 5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione.

Molecular Properties

Compound Name5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione
PubChem CID61491397
Molecular FormulaC13H11F4NO3
Molecular Weight305.23 g/mol
Exact Mass305.07
IUPAC Name5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCCOCC(F)(F)F)c2ccc(F)cc21
InChIInChI=1S/C13H11F4NO3/c14-8-2-3-10-9(6-8)11(19)12(20)18(10)4-1-5-21-7-13(15,16)17/h2-3,6H,1,4-5,7H2
InChIKeyFXCLOVBMFGRJQG-UHFFFAOYSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione?
The IUPAC name of 5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione (CID 61491397) is 5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione.
What is the SMILES notation for 5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione?
The canonical SMILES for 5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione is O=C1C(=O)N(CCCOCC(F)(F)F)c2ccc(F)cc21.
What is the InChIKey of 5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione?
The InChIKey is FXCLOVBMFGRJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO3/c14-8-2-3-10-9(6-8)11(19)12(20)18(10)4-1-5-21-7-13(15,16)17/h2-3,6H,1,4-5,7H2.
What are the key properties of 5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione?
5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione has a molecular weight of 305.23 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[3-(2,2,2-trifluoroethoxy)propyl]indole-2,3-dione is sourced from PubChem (CID 61491397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).