4,7-bis(trifluoromethyl)isoindole-1,3-dione

C10H3F6NO2 — CID 2317893

IUPAC4,7-bis(trifluoromethyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(C(F)(F)F)ccc(C(F)(F)F)c21
InChIInChI=1S/C10H3F6NO2/c11-9(12,13)3-1-2-4(10(14,15)16)6-5(3)7(18)17-8(6)19/h1-2H,(H,17,18,19)
InChIKeyYSUNXZLYKSZWIW-UHFFFAOYSA-N
MW283.13 g/mol
LogP2.61
Rot. Bonds

About 4,7-bis(trifluoromethyl)isoindole-1,3-dione

4,7-bis(trifluoromethyl)isoindole-1,3-dione (PubChem CID 2317893) has the molecular formula C10H3F6NO2 and a molecular weight of 283.13 g/mol. Its IUPAC name is 4,7-bis(trifluoromethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,7-bis(trifluoromethyl)isoindole-1,3-dione
PubChem CID2317893
Molecular FormulaC10H3F6NO2
Molecular Weight283.13 g/mol
Exact Mass283.01
IUPAC Name4,7-bis(trifluoromethyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(C(F)(F)F)ccc(C(F)(F)F)c21
InChIInChI=1S/C10H3F6NO2/c11-9(12,13)3-1-2-4(10(14,15)16)6-5(3)7(18)17-8(6)19/h1-2H,(H,17,18,19)
InChIKeyYSUNXZLYKSZWIW-UHFFFAOYSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-4-(trifluoromethyl)-1H-indole-2,3-dione
CID 16787437
4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330460
4-amino-5-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327699
5-chloro-7-(trifluoromethyl)-1H-indole-2,3-dione
CID 16793230
8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 66802009
6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one
CID 20767670
7-(trifluoromethyl)-1H-indole-2,3-dione
CID 604575
4-amino-5-[4-iodo-3-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327347
3-(2,3,4,5,6-pentachlorophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 133092172
4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327839
6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde
CID 105444637
4,5-dideuterio-7-(trifluoromethyl)-1H-indole-2,3-dione
CID 169447382

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(trifluoromethyl)isoindole-1,3-dione?
The IUPAC name of 4,7-bis(trifluoromethyl)isoindole-1,3-dione (CID 2317893) is 4,7-bis(trifluoromethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,7-bis(trifluoromethyl)isoindole-1,3-dione?
The canonical SMILES for 4,7-bis(trifluoromethyl)isoindole-1,3-dione is O=C1NC(=O)c2c(C(F)(F)F)ccc(C(F)(F)F)c21.
What is the InChIKey of 4,7-bis(trifluoromethyl)isoindole-1,3-dione?
The InChIKey is YSUNXZLYKSZWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F6NO2/c11-9(12,13)3-1-2-4(10(14,15)16)6-5(3)7(18)17-8(6)19/h1-2H,(H,17,18,19).
What are the key properties of 4,7-bis(trifluoromethyl)isoindole-1,3-dione?
4,7-bis(trifluoromethyl)isoindole-1,3-dione has a molecular weight of 283.13 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(trifluoromethyl)isoindole-1,3-dione is sourced from PubChem (CID 2317893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).