2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione

C22H20F3NO3 — CID 118084139

IUPAC2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione
SMILESCc1cc(C(C2CCOCC2)N2C(=O)c3ccccc3C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3NO3/c1-13-10-15(12-16(11-13)22(23,24)25)19(14-6-8-29-9-7-14)26-20(27)17-4-2-3-5-18(17)21(26)28/h2-5,10-12,14,19H,6-9H2,1H3
InChIKeyJRQAHJFWQLAQNE-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.78
Rot. Bonds3

About 2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione

2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione (PubChem CID 118084139) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione
PubChem CID118084139
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione
SMILESCc1cc(C(C2CCOCC2)N2C(=O)c3ccccc3C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3NO3/c1-13-10-15(12-16(11-13)22(23,24)25)19(14-6-8-29-9-7-14)26-20(27)17-4-2-3-5-18(17)21(26)28/h2-5,10-12,14,19H,6-9H2,1H3
InChIKeyJRQAHJFWQLAQNE-UHFFFAOYSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.78
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-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione (CID 118084139) is 2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione is Cc1cc(C(C2CCOCC2)N2C(=O)c3ccccc3C2=O)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione?
The InChIKey is JRQAHJFWQLAQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-13-10-15(12-16(11-13)22(23,24)25)19(14-6-8-29-9-7-14)26-20(27)17-4-2-3-5-18(17)21(26)28/h2-5,10-12,14,19H,6-9H2,1H3.
What are the key properties of 2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione?
2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione has a molecular weight of 403.40 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 118084139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).