(4-fluorophenyl) 4-fluorobenzoate

C13H8F2O2 — CID 2338770

IUPAC(4-fluorophenyl) 4-fluorobenzoate
SMILESO=C(Oc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C13H8F2O2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H
InChIKeyRQTHSDZCKHPFMS-UHFFFAOYSA-N
MW234.20 g/mol
LogP3.18
Rot. Bonds2

About (4-fluorophenyl) 4-fluorobenzoate

(4-fluorophenyl) 4-fluorobenzoate (PubChem CID 2338770) has the molecular formula C13H8F2O2 and a molecular weight of 234.20 g/mol. Its IUPAC name is (4-fluorophenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-fluorobenzoate
PubChem CID2338770
Molecular FormulaC13H8F2O2
Molecular Weight234.20 g/mol
Exact Mass234.05
IUPAC Name(4-fluorophenyl) 4-fluorobenzoate
SMILESO=C(Oc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C13H8F2O2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H
InChIKeyRQTHSDZCKHPFMS-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-fluorophenyl) 4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-fluorobenzoate?
The IUPAC name of (4-fluorophenyl) 4-fluorobenzoate (CID 2338770) is (4-fluorophenyl) 4-fluorobenzoate.
What is the SMILES notation for (4-fluorophenyl) 4-fluorobenzoate?
The canonical SMILES for (4-fluorophenyl) 4-fluorobenzoate is O=C(Oc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 4-fluorobenzoate?
The InChIKey is RQTHSDZCKHPFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2O2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H.
What are the key properties of (4-fluorophenyl) 4-fluorobenzoate?
(4-fluorophenyl) 4-fluorobenzoate has a molecular weight of 234.20 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-fluorobenzoate is sourced from PubChem (CID 2338770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).