1,4-bis(4-fluorophenyl)butane-1,4-dione

C16H12F2O2 — CID 2805220

IUPAC1,4-bis(4-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H12F2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKeyRDHRPRHZEJCLMG-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.81
Rot. Bonds5

About 1,4-bis(4-fluorophenyl)butane-1,4-dione

1,4-bis(4-fluorophenyl)butane-1,4-dione (PubChem CID 2805220) has the molecular formula C16H12F2O2 and a molecular weight of 274.27 g/mol. Its IUPAC name is 1,4-bis(4-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(4-fluorophenyl)butane-1,4-dione
PubChem CID2805220
Molecular FormulaC16H12F2O2
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name1,4-bis(4-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H12F2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKeyRDHRPRHZEJCLMG-UHFFFAOYSA-N
XLogP3.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-fluorophenyl)butane-1,4-dione?
The IUPAC name of 1,4-bis(4-fluorophenyl)butane-1,4-dione (CID 2805220) is 1,4-bis(4-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(4-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(4-fluorophenyl)butane-1,4-dione is O=C(CCC(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1,4-bis(4-fluorophenyl)butane-1,4-dione?
The InChIKey is RDHRPRHZEJCLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-8H,9-10H2.
What are the key properties of 1,4-bis(4-fluorophenyl)butane-1,4-dione?
1,4-bis(4-fluorophenyl)butane-1,4-dione has a molecular weight of 274.27 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 2805220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).