2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione

C19H16F3NO3 — CID 69250164

IUPAC2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3/c20-19(21,22)16(24)13-9-7-12(8-10-13)4-3-11-23-17(25)14-5-1-2-6-15(14)18(23)26/h1-2,5-10,16,24H,3-4,11H2
InChIKeyZJFBTIDZRWJXBK-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.51
Rot. Bonds5

About 2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione

2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione (PubChem CID 69250164) has the molecular formula C19H16F3NO3 and a molecular weight of 363.33 g/mol. Its IUPAC name is 2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione
PubChem CID69250164
Molecular FormulaC19H16F3NO3
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC Name2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3/c20-19(21,22)16(24)13-9-7-12(8-10-13)4-3-11-23-17(25)14-5-1-2-6-15(14)18(23)26/h1-2,5-10,16,24H,3-4,11H2
InChIKeyZJFBTIDZRWJXBK-UHFFFAOYSA-N
XLogP3.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
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-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione (CID 69250164) is 2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1ccc(C(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione?
The InChIKey is ZJFBTIDZRWJXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c20-19(21,22)16(24)13-9-7-12(8-10-13)4-3-11-23-17(25)14-5-1-2-6-15(14)18(23)26/h1-2,5-10,16,24H,3-4,11H2.
What are the key properties of 2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione?
2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione has a molecular weight of 363.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 69250164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).