2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione

C14H8F3NO3S — CID 175019599

IUPAC2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione
SMILESCc1sccc1N1C(=O)c2ccc(OC(F)(F)F)cc2C1=O
InChIInChI=1S/C14H8F3NO3S/c1-7-11(4-5-22-7)18-12(19)9-3-2-8(21-14(15,16)17)6-10(9)13(18)20/h2-6H,1H3
InChIKeyUZIZUGZHNYFOND-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.76
Rot. Bonds2

About 2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione

2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione (PubChem CID 175019599) has the molecular formula C14H8F3NO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione
PubChem CID175019599
Molecular FormulaC14H8F3NO3S
Molecular Weight327.28 g/mol
Exact Mass327.02
IUPAC Name2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione
SMILESCc1sccc1N1C(=O)c2ccc(OC(F)(F)F)cc2C1=O
InChIInChI=1S/C14H8F3NO3S/c1-7-11(4-5-22-7)18-12(19)9-3-2-8(21-14(15,16)17)6-10(9)13(18)20/h2-6H,1H3
InChIKeyUZIZUGZHNYFOND-UHFFFAOYSA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23852827
methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate
CID 696453
3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
CID 43345969
2-methyl-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 71177037
7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 59538412
5-(trifluoromethoxy)-2,3-dihydroinden-1-one
CID 22119026
2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one
CID 172605277
1-methyl-2-(2-methylphenyl)-4-(trifluoromethoxy)benzene
CID 143206169
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
5-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
CID 169025546
2-methyl-3-[(3E)-2-methyl-3-propylidene-5-(trifluoromethoxy)inden-1-yl]-6-(trifluoromethoxy)inden-1-one
CID 146396136
ethyl 2-[2,3-dioxo-5-(trifluoromethoxy)indol-1-yl]propanoate
CID 129218566

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione?
The IUPAC name of 2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione (CID 175019599) is 2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione is Cc1sccc1N1C(=O)c2ccc(OC(F)(F)F)cc2C1=O.
What is the InChIKey of 2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione?
The InChIKey is UZIZUGZHNYFOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S/c1-7-11(4-5-22-7)18-12(19)9-3-2-8(21-14(15,16)17)6-10(9)13(18)20/h2-6H,1H3.
What are the key properties of 2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione?
2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione has a molecular weight of 327.28 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylthiophen-3-yl)-5-(trifluoromethoxy)isoindole-1,3-dione is sourced from PubChem (CID 175019599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).