1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione

C16H8F6O2 — CID 22574246

IUPAC1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H8F6O2/c17-15(18,19)11-5-1-3-9(7-11)13(23)14(24)10-4-2-6-12(8-10)16(20,21)22/h1-8H
InChIKeyXWTNELOXRFBDSX-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.79
Rot. Bonds3

About 1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione

1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione (PubChem CID 22574246) has the molecular formula C16H8F6O2 and a molecular weight of 346.23 g/mol. Its IUPAC name is 1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione
PubChem CID22574246
Molecular FormulaC16H8F6O2
Molecular Weight346.23 g/mol
Exact Mass346.04
IUPAC Name1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H8F6O2/c17-15(18,19)11-5-1-3-9(7-11)13(23)14(24)10-4-2-6-12(8-10)16(20,21)22/h1-8H
InChIKeyXWTNELOXRFBDSX-UHFFFAOYSA-N
XLogP4.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione (CID 22574246) is 1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione is O=C(C(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The InChIKey is XWTNELOXRFBDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O2/c17-15(18,19)11-5-1-3-9(7-11)13(23)14(24)10-4-2-6-12(8-10)16(20,21)22/h1-8H.
What are the key properties of 1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione has a molecular weight of 346.23 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 22574246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).