(2,3,5,6-tetrafluorophenyl) benzoate

C13H6F4O2 — CID 101385169

IUPAC(2,3,5,6-tetrafluorophenyl) benzoate
SMILESO=C(Oc1c(F)c(F)cc(F)c1F)c1ccccc1
InChIInChI=1S/C13H6F4O2/c14-8-6-9(15)11(17)12(10(8)16)19-13(18)7-4-2-1-3-5-7/h1-6H
InChIKeyIAFOWAHLZXZGNC-UHFFFAOYSA-N
MW270.18 g/mol
LogP3.46
Rot. Bonds2

About (2,3,5,6-tetrafluorophenyl) benzoate

(2,3,5,6-tetrafluorophenyl) benzoate (PubChem CID 101385169) has the molecular formula C13H6F4O2 and a molecular weight of 270.18 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) benzoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) benzoate
PubChem CID101385169
Molecular FormulaC13H6F4O2
Molecular Weight270.18 g/mol
Exact Mass270.03
IUPAC Name(2,3,5,6-tetrafluorophenyl) benzoate
SMILESO=C(Oc1c(F)c(F)cc(F)c1F)c1ccccc1
InChIInChI=1S/C13H6F4O2/c14-8-6-9(15)11(17)12(10(8)16)19-13(18)7-4-2-1-3-5-7/h1-6H
InChIKeyIAFOWAHLZXZGNC-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) benzoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) benzoate (CID 101385169) is (2,3,5,6-tetrafluorophenyl) benzoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) benzoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) benzoate is O=C(Oc1c(F)c(F)cc(F)c1F)c1ccccc1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) benzoate?
The InChIKey is IAFOWAHLZXZGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4O2/c14-8-6-9(15)11(17)12(10(8)16)19-13(18)7-4-2-1-3-5-7/h1-6H.
What are the key properties of (2,3,5,6-tetrafluorophenyl) benzoate?
(2,3,5,6-tetrafluorophenyl) benzoate has a molecular weight of 270.18 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) benzoate is sourced from PubChem (CID 101385169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).