5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H14F3NO2 — CID 2731157

IUPAC5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C2C1
InChIInChI=1S/C16H14F3NO2/c1-9-5-6-12-13(7-9)15(22)20(14(12)21)11-4-2-3-10(8-11)16(17,18)19/h2-5,8,12-13H,6-7H2,1H3
InChIKeyGMKLHNRYWLFCTM-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.55
Rot. Bonds1

About 5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2731157) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2731157
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C2C1
InChIInChI=1S/C16H14F3NO2/c1-9-5-6-12-13(7-9)15(22)20(14(12)21)11-4-2-3-10(8-11)16(17,18)19/h2-5,8,12-13H,6-7H2,1H3
InChIKeyGMKLHNRYWLFCTM-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.55
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-(4-Methylphenyl)succinimide
CID 75335
N-(3-Trifluoromethylphenyl)succinimide
CID 203867
1-(m-Trifluorophenyl)piperazine, 3
CID 42618268
1-(m-Trifluorophenyl)piperazine, 11
CID 42618272
1-(m-Trifluorophenyl)piperazine, 12
CID 42618273
(2R,6S)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44392288
1-(2,5-Dimethylphenyl)-3-[(3,5-dimethylphenyl)methyl]pyrrolidine-2,5-dione
CID 2846955
1-Phenyl-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865487
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(3-methylphenyl)butanamide
CID 6463056
2-(3,5-dimethylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 652536
(2S,6R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11438217
4-Ethyl-3-(3-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 18772493

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2731157) is 5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CCC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C2C1.
What is the InChIKey of 5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GMKLHNRYWLFCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-9-5-6-12-13(7-9)15(22)20(14(12)21)11-4-2-3-10(8-11)16(17,18)19/h2-5,8,12-13H,6-7H2,1H3.
What are the key properties of 5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 309.29 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2731157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).