(2,3,5,6-tetrafluorophenyl) 4-iodobenzoate

C13H5F4IO2 — CID 15813866

IUPAC(2,3,5,6-tetrafluorophenyl) 4-iodobenzoate
SMILESO=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(I)cc1
InChIInChI=1S/C13H5F4IO2/c14-8-5-9(15)11(17)12(10(8)16)20-13(19)6-1-3-7(18)4-2-6/h1-5H
InChIKeyGOBNIPAGFFRMMK-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.07
Rot. Bonds2

About (2,3,5,6-tetrafluorophenyl) 4-iodobenzoate

(2,3,5,6-tetrafluorophenyl) 4-iodobenzoate (PubChem CID 15813866) has the molecular formula C13H5F4IO2 and a molecular weight of 396.08 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 4-iodobenzoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 4-iodobenzoate
PubChem CID15813866
Molecular FormulaC13H5F4IO2
Molecular Weight396.08 g/mol
Exact Mass395.93
IUPAC Name(2,3,5,6-tetrafluorophenyl) 4-iodobenzoate
SMILESO=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(I)cc1
InChIInChI=1S/C13H5F4IO2/c14-8-5-9(15)11(17)12(10(8)16)20-13(19)6-1-3-7(18)4-2-6/h1-5H
InChIKeyGOBNIPAGFFRMMK-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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) 4-iodobenzoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-iodobenzoate (CID 15813866) is (2,3,5,6-tetrafluorophenyl) 4-iodobenzoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 4-iodobenzoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 4-iodobenzoate is O=C(Oc1c(F)c(F)cc(F)c1F)c1ccc(I)cc1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 4-iodobenzoate?
The InChIKey is GOBNIPAGFFRMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F4IO2/c14-8-5-9(15)11(17)12(10(8)16)20-13(19)6-1-3-7(18)4-2-6/h1-5H.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 4-iodobenzoate?
(2,3,5,6-tetrafluorophenyl) 4-iodobenzoate has a molecular weight of 396.08 g/mol, XLogP of 4.07, 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) 4-iodobenzoate is sourced from PubChem (CID 15813866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).