1,2-bis(3-fluorophenyl)ethane-1,2-dione

C14H8F2O2 — CID 22574214

IUPAC1,2-bis(3-fluorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H
InChIKeyNIOZEPOIIGVTTO-UHFFFAOYSA-N
MW246.21 g/mol
LogP3.03
Rot. Bonds3

About 1,2-bis(3-fluorophenyl)ethane-1,2-dione

1,2-bis(3-fluorophenyl)ethane-1,2-dione (PubChem CID 22574214) has the molecular formula C14H8F2O2 and a molecular weight of 246.21 g/mol. Its IUPAC name is 1,2-bis(3-fluorophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(3-fluorophenyl)ethane-1,2-dione
PubChem CID22574214
Molecular FormulaC14H8F2O2
Molecular Weight246.21 g/mol
Exact Mass246.05
IUPAC Name1,2-bis(3-fluorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H
InChIKeyNIOZEPOIIGVTTO-UHFFFAOYSA-N
XLogP3.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 53.03
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-fluorophenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(3-fluorophenyl)ethane-1,2-dione (CID 22574214) is 1,2-bis(3-fluorophenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(3-fluorophenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(3-fluorophenyl)ethane-1,2-dione is O=C(C(=O)c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 1,2-bis(3-fluorophenyl)ethane-1,2-dione?
The InChIKey is NIOZEPOIIGVTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2O2/c15-11-5-1-3-9(7-11)13(17)14(18)10-4-2-6-12(16)8-10/h1-8H.
What are the key properties of 1,2-bis(3-fluorophenyl)ethane-1,2-dione?
1,2-bis(3-fluorophenyl)ethane-1,2-dione has a molecular weight of 246.21 g/mol, XLogP of 3.03, 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-fluorophenyl)ethane-1,2-dione is sourced from PubChem (CID 22574214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).