2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole

C12H11F6NO3 — CID 86607009

IUPAC2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole
SMILESFC(F)(F)COc1ccc2c(c1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10F3NO.C2HF3O2/c11-10(12,13)6-15-9-2-1-7-4-14-5-8(7)3-9;3-2(4,5)1(6)7/h1-3,14H,4-6H2;(H,6,7)
InChIKeyXGXVNNBSMCXEGA-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.86
Rot. Bonds2

About 2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole

2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole (PubChem CID 86607009) has the molecular formula C12H11F6NO3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole
PubChem CID86607009
Molecular FormulaC12H11F6NO3
Molecular Weight331.21 g/mol
Exact Mass331.06
IUPAC Name2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole
SMILESFC(F)(F)COc1ccc2c(c1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10F3NO.C2HF3O2/c11-10(12,13)6-15-9-2-1-7-4-14-5-8(7)3-9;3-2(4,5)1(6)7/h1-3,14H,4-6H2;(H,6,7)
InChIKeyXGXVNNBSMCXEGA-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole?
The IUPAC name of 2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole (CID 86607009) is 2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole is FC(F)(F)COc1ccc2c(c1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole?
The InChIKey is XGXVNNBSMCXEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO.C2HF3O2/c11-10(12,13)6-15-9-2-1-7-4-14-5-8(7)3-9;3-2(4,5)1(6)7/h1-3,14H,4-6H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole?
2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole has a molecular weight of 331.21 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;5-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 86607009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).