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

C16H10F3NO2 — CID 53392516

IUPAC4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C16H10F3NO2/c1-9-3-2-4-12-13(9)15(22)20(14(12)21)11-7-5-10(6-8-11)16(17,18)19/h2-8H,1H3
InChIKeyNHOFBXNCUGJYSH-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.81
Rot. Bonds1

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

4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 53392516) has the molecular formula C16H10F3NO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID53392516
Molecular FormulaC16H10F3NO2
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C16H10F3NO2/c1-9-3-2-4-12-13(9)15(22)20(14(12)21)11-7-5-10(6-8-11)16(17,18)19/h2-8H,1H3
InChIKeyNHOFBXNCUGJYSH-UHFFFAOYSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 53392516) is 4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is Cc1cccc2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of 4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is NHOFBXNCUGJYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2/c1-9-3-2-4-12-13(9)15(22)20(14(12)21)11-7-5-10(6-8-11)16(17,18)19/h2-8H,1H3.
What are the key properties of 4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 305.26 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 53392516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).