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

C20H16F3NO2 — CID 102108095

IUPAC2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione
SMILESC=C(CCN1C(=O)c2ccccc2C1=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO2/c1-13(11-14-5-4-6-15(12-14)20(21,22)23)9-10-24-18(25)16-7-2-3-8-17(16)19(24)26/h2-8,12H,1,9-11H2
InChIKeyRVJPBERVJMJXRA-UHFFFAOYSA-N
MW359.35 g/mol
LogP4.49
Rot. Bonds5

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

2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione (PubChem CID 102108095) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione
PubChem CID102108095
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione
SMILESC=C(CCN1C(=O)c2ccccc2C1=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO2/c1-13(11-14-5-4-6-15(12-14)20(21,22)23)9-10-24-18(25)16-7-2-3-8-17(16)19(24)26/h2-8,12H,1,9-11H2
InChIKeyRVJPBERVJMJXRA-UHFFFAOYSA-N
XLogP4.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
Chloromethylphthalimide
CID 87154
N-Ethylphthalimide
CID 21120
Itareparib
CID 73774960
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione (CID 102108095) is 2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione is C=C(CCN1C(=O)c2ccccc2C1=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione?
The InChIKey is RVJPBERVJMJXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2/c1-13(11-14-5-4-6-15(12-14)20(21,22)23)9-10-24-18(25)16-7-2-3-8-17(16)19(24)26/h2-8,12H,1,9-11H2.
What are the key properties of 2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione?
2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione has a molecular weight of 359.35 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione is sourced from PubChem (CID 102108095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).