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

C12H14F3NO2 — CID 83208621

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(CCOCC(F)(F)F)cc21
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)8-18-5-4-16-6-9-2-1-3-11(17)10(9)7-16/h6-7H,1-5,8H2
InChIKeyANNKRJUVAYQVBQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.59
Rot. Bonds4

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

2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83208621) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one
PubChem CID83208621
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(CCOCC(F)(F)F)cc21
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)8-18-5-4-16-6-9-2-1-3-11(17)10(9)7-16/h6-7H,1-5,8H2
InChIKeyANNKRJUVAYQVBQ-UHFFFAOYSA-N
XLogP2.59
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.59
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-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one (CID 83208621) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one is O=C1CCCc2cn(CCOCC(F)(F)F)cc21.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is ANNKRJUVAYQVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c13-12(14,15)8-18-5-4-16-6-9-2-1-3-11(17)10(9)7-16/h6-7H,1-5,8H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 261.24 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83208621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).