7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione

C9H3F3O4 — CID 23731268

IUPAC7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione
SMILESO=c1oc(=O)c2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C9H3F3O4/c10-9(11,12)4-1-2-5-6(3-4)15-8(14)16-7(5)13/h1-3H
InChIKeyPEABZWRZQAMQQT-UHFFFAOYSA-N
MW232.11 g/mol
LogP1.76
Rot. Bonds

About 7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione

7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione (PubChem CID 23731268) has the molecular formula C9H3F3O4 and a molecular weight of 232.11 g/mol. Its IUPAC name is 7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione.

Molecular Properties

Compound Name7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione
PubChem CID23731268
Molecular FormulaC9H3F3O4
Molecular Weight232.11 g/mol
Exact Mass232.00
IUPAC Name7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione
SMILESO=c1oc(=O)c2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C9H3F3O4/c10-9(11,12)4-1-2-5-6(3-4)15-8(14)16-7(5)13/h1-3H
InChIKeyPEABZWRZQAMQQT-UHFFFAOYSA-N
XLogP1.76
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione?
The IUPAC name of 7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione (CID 23731268) is 7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione.
What is the SMILES notation for 7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione?
The canonical SMILES for 7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione is O=c1oc(=O)c2ccc(C(F)(F)F)cc2o1.
What is the InChIKey of 7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione?
The InChIKey is PEABZWRZQAMQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3O4/c10-9(11,12)4-1-2-5-6(3-4)15-8(14)16-7(5)13/h1-3H.
What are the key properties of 7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione?
7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione has a molecular weight of 232.11 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-1,3-benzodioxine-2,4-dione is sourced from PubChem (CID 23731268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).