2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione

C17H13F3N2O3 — CID 67508332

IUPAC2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(OCCC(F)(F)F)nc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)7-8-25-14-6-5-11(9-21-14)10-22-15(23)12-3-1-2-4-13(12)16(22)24/h1-6,9H,7-8,10H2
InChIKeyCIYFCRJJQVNTEF-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.21
Rot. Bonds5

About 2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione

2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 67508332) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID67508332
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(OCCC(F)(F)F)nc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)7-8-25-14-6-5-11(9-21-14)10-22-15(23)12-3-1-2-4-13(12)16(22)24/h1-6,9H,7-8,10H2
InChIKeyCIYFCRJJQVNTEF-UHFFFAOYSA-N
XLogP3.21
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione (CID 67508332) is 2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(OCCC(F)(F)F)nc1.
What is the InChIKey of 2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is CIYFCRJJQVNTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-17(19,20)7-8-25-14-6-5-11(9-21-14)10-22-15(23)12-3-1-2-4-13(12)16(22)24/h1-6,9H,7-8,10H2.
What are the key properties of 2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 350.30 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 67508332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).