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

C19H14F3NO3 — CID 131801184

IUPAC2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO3/c20-19(21,22)13-9-7-12(8-10-13)16(24)6-3-11-23-17(25)14-4-1-2-5-15(14)18(23)26/h1-2,4-5,7-10H,3,6,11H2
InChIKeyKGZQYRWIRPETMT-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.96
Rot. Bonds5

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

2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione (PubChem CID 131801184) has the molecular formula C19H14F3NO3 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione
PubChem CID131801184
Molecular FormulaC19H14F3NO3
Molecular Weight361.32 g/mol
Exact Mass361.09
IUPAC Name2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3NO3/c20-19(21,22)13-9-7-12(8-10-13)16(24)6-3-11-23-17(25)14-4-1-2-5-15(14)18(23)26/h1-2,4-5,7-10H,3,6,11H2
InChIKeyKGZQYRWIRPETMT-UHFFFAOYSA-N
XLogP3.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Methylphthalimide
CID 11074
2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Isopropylphthalimide
CID 67535
N-Butylphthalimide
CID 73812
N-Ethylphthalimide
CID 21120
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
N-(2-Methylallyl)-phthalimide
CID 231838
N,N'-Trimethylenediphthalimide
CID 248109
alpha-Phthalimidopropiophenone
CID 519663
N-(Phenylseleno)phthalimide
CID 590397
N-Cyclohexylphthalimide
CID 225739
Phthalimidoacetone
CID 235046

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione (CID 131801184) is 2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione?
The InChIKey is KGZQYRWIRPETMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3/c20-19(21,22)13-9-7-12(8-10-13)16(24)6-3-11-23-17(25)14-4-1-2-5-15(14)18(23)26/h1-2,4-5,7-10H,3,6,11H2.
What are the key properties of 2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione?
2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione has a molecular weight of 361.32 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[4-(trifluoromethyl)phenyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 131801184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).