(2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate

C13H3F7O2 — CID 91717079

IUPAC(2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1F
InChIInChI=1S/C13H3F7O2/c14-4-1-2-5(6(15)3-4)13(21)22-12-10(19)8(17)7(16)9(18)11(12)20/h1-3H
InChIKeyZDBKOPSCVKQWAX-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.88
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate

(2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate (PubChem CID 91717079) has the molecular formula C13H3F7O2 and a molecular weight of 324.15 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate
PubChem CID91717079
Molecular FormulaC13H3F7O2
Molecular Weight324.15 g/mol
Exact Mass324.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1F
InChIInChI=1S/C13H3F7O2/c14-4-1-2-5(6(15)3-4)13(21)22-12-10(19)8(17)7(16)9(18)11(12)20/h1-3H
InChIKeyZDBKOPSCVKQWAX-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate (CID 91717079) is (2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate?
The InChIKey is ZDBKOPSCVKQWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F7O2/c14-4-1-2-5(6(15)3-4)13(21)22-12-10(19)8(17)7(16)9(18)11(12)20/h1-3H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate?
(2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate has a molecular weight of 324.15 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2,4-difluorobenzoate is sourced from PubChem (CID 91717079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).