phenyl 3-fluorobenzoate

C13H9FO2 — CID 530866

IUPACphenyl 3-fluorobenzoate
SMILESO=C(Oc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C13H9FO2/c14-11-6-4-5-10(9-11)13(15)16-12-7-2-1-3-8-12/h1-9H
InChIKeyDIDWZIWYRUFMSZ-UHFFFAOYSA-N
MW216.21 g/mol
LogP3.04
Rot. Bonds2

About phenyl 3-fluorobenzoate

phenyl 3-fluorobenzoate (PubChem CID 530866) has the molecular formula C13H9FO2 and a molecular weight of 216.21 g/mol. Its IUPAC name is phenyl 3-fluorobenzoate.

Molecular Properties

Compound Namephenyl 3-fluorobenzoate
PubChem CID530866
Molecular FormulaC13H9FO2
Molecular Weight216.21 g/mol
Exact Mass216.06
IUPAC Namephenyl 3-fluorobenzoate
SMILESO=C(Oc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C13H9FO2/c14-11-6-4-5-10(9-11)13(15)16-12-7-2-1-3-8-12/h1-9H
InChIKeyDIDWZIWYRUFMSZ-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl 3-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 phenyl 3-fluorobenzoate?
The IUPAC name of phenyl 3-fluorobenzoate (CID 530866) is phenyl 3-fluorobenzoate.
What is the SMILES notation for phenyl 3-fluorobenzoate?
The canonical SMILES for phenyl 3-fluorobenzoate is O=C(Oc1ccccc1)c1cccc(F)c1.
What is the InChIKey of phenyl 3-fluorobenzoate?
The InChIKey is DIDWZIWYRUFMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO2/c14-11-6-4-5-10(9-11)13(15)16-12-7-2-1-3-8-12/h1-9H.
What are the key properties of phenyl 3-fluorobenzoate?
phenyl 3-fluorobenzoate has a molecular weight of 216.21 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-fluorobenzoate is sourced from PubChem (CID 530866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).