2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione

C16H10ClF3N2O2 — CID 22637228

IUPAC2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10ClF3N2O2/c17-12-7-9(16(18,19)20)8-21-13(12)5-6-22-14(23)10-3-1-2-4-11(10)15(22)24/h1-4,7-8H,5-6H2
InChIKeyCKJGQVVWJYEUNV-UHFFFAOYSA-N
MW354.72 g/mol
LogP3.59
Rot. Bonds3

About 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione

2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione (PubChem CID 22637228) has the molecular formula C16H10ClF3N2O2 and a molecular weight of 354.72 g/mol. Its IUPAC name is 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione
PubChem CID22637228
Molecular FormulaC16H10ClF3N2O2
Molecular Weight354.72 g/mol
Exact Mass354.04
IUPAC Name2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10ClF3N2O2/c17-12-7-9(16(18,19)20)8-21-13(12)5-6-22-14(23)10-3-1-2-4-11(10)15(22)24/h1-4,7-8H,5-6H2
InChIKeyCKJGQVVWJYEUNV-UHFFFAOYSA-N
XLogP3.59
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione (CID 22637228) is 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione?
The InChIKey is CKJGQVVWJYEUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2/c17-12-7-9(16(18,19)20)8-21-13(12)5-6-22-14(23)10-3-1-2-4-11(10)15(22)24/h1-4,7-8H,5-6H2.
What are the key properties of 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione?
2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione has a molecular weight of 354.72 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 22637228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).