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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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).