2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one

C13H16F3NO2 — CID 83207823

IUPAC2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(CCCOCC(F)(F)F)cc21
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)9-19-6-2-5-17-7-10-3-1-4-12(18)11(10)8-17/h7-8H,1-6,9H2
InChIKeyIJEICXNIPOTETM-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.98
Rot. Bonds5

About 2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one

2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83207823) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one
PubChem CID83207823
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(CCCOCC(F)(F)F)cc21
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)9-19-6-2-5-17-7-10-3-1-4-12(18)11(10)8-17/h7-8H,1-6,9H2
InChIKeyIJEICXNIPOTETM-UHFFFAOYSA-N
XLogP2.98
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one (CID 83207823) is 2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one is O=C1CCCc2cn(CCCOCC(F)(F)F)cc21.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is IJEICXNIPOTETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c14-13(15,16)9-19-6-2-5-17-7-10-3-1-4-12(18)11(10)8-17/h7-8H,1-6,9H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one?
2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 275.27 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propyl]-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83207823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).