2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione

C16H10ClF3N2O3 — CID 67508616

IUPAC2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H10ClF3N2O3/c17-12-5-9(6-21-13(12)25-8-16(18,19)20)7-22-14(23)10-3-1-2-4-11(10)15(22)24/h1-6H,7-8H2
InChIKeyWLWYNVJGTSGFOQ-UHFFFAOYSA-N
MW370.71 g/mol
LogP3.47
Rot. Bonds4

About 2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione

2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 67508616) has the molecular formula C16H10ClF3N2O3 and a molecular weight of 370.71 g/mol. Its IUPAC name is 2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID67508616
Molecular FormulaC16H10ClF3N2O3
Molecular Weight370.71 g/mol
Exact Mass370.03
IUPAC Name2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H10ClF3N2O3/c17-12-5-9(6-21-13(12)25-8-16(18,19)20)7-22-14(23)10-3-1-2-4-11(10)15(22)24/h1-6H,7-8H2
InChIKeyWLWYNVJGTSGFOQ-UHFFFAOYSA-N
XLogP3.47
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.71
LogP ≤ 53.47
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-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione (CID 67508616) is 2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cnc(OCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is WLWYNVJGTSGFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O3/c17-12-5-9(6-21-13(12)25-8-16(18,19)20)7-22-14(23)10-3-1-2-4-11(10)15(22)24/h1-6H,7-8H2.
What are the key properties of 2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 370.71 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 67508616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).