phenyl 4-fluorobenzoate

C13H9FO2 — CID 530860

IUPACphenyl 4-fluorobenzoate
SMILESO=C(Oc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C13H9FO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyHHUGVTZMKZGVGA-UHFFFAOYSA-N
MW216.21 g/mol
LogP3.04
Rot. Bonds2

About phenyl 4-fluorobenzoate

phenyl 4-fluorobenzoate (PubChem CID 530860) has the molecular formula C13H9FO2 and a molecular weight of 216.21 g/mol. Its IUPAC name is phenyl 4-fluorobenzoate.

Molecular Properties

Compound Namephenyl 4-fluorobenzoate
PubChem CID530860
Molecular FormulaC13H9FO2
Molecular Weight216.21 g/mol
Exact Mass216.06
IUPAC Namephenyl 4-fluorobenzoate
SMILESO=C(Oc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C13H9FO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyHHUGVTZMKZGVGA-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'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-fluorobenzoate?
The IUPAC name of phenyl 4-fluorobenzoate (CID 530860) is phenyl 4-fluorobenzoate.
What is the SMILES notation for phenyl 4-fluorobenzoate?
The canonical SMILES for phenyl 4-fluorobenzoate is O=C(Oc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of phenyl 4-fluorobenzoate?
The InChIKey is HHUGVTZMKZGVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H.
What are the key properties of phenyl 4-fluorobenzoate?
phenyl 4-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 4-fluorobenzoate is sourced from PubChem (CID 530860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).