(3,5-difluorophenyl) 2,4-difluorobenzoate

C13H6F4O2 — CID 91717072

IUPAC(3,5-difluorophenyl) 2,4-difluorobenzoate
SMILESO=C(Oc1cc(F)cc(F)c1)c1ccc(F)cc1F
InChIInChI=1S/C13H6F4O2/c14-7-1-2-11(12(17)6-7)13(18)19-10-4-8(15)3-9(16)5-10/h1-6H
InChIKeyDQYDODLZXIFEFF-UHFFFAOYSA-N
MW270.18 g/mol
LogP3.46
Rot. Bonds2

About (3,5-difluorophenyl) 2,4-difluorobenzoate

(3,5-difluorophenyl) 2,4-difluorobenzoate (PubChem CID 91717072) has the molecular formula C13H6F4O2 and a molecular weight of 270.18 g/mol. Its IUPAC name is (3,5-difluorophenyl) 2,4-difluorobenzoate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 2,4-difluorobenzoate
PubChem CID91717072
Molecular FormulaC13H6F4O2
Molecular Weight270.18 g/mol
Exact Mass270.03
IUPAC Name(3,5-difluorophenyl) 2,4-difluorobenzoate
SMILESO=C(Oc1cc(F)cc(F)c1)c1ccc(F)cc1F
InChIInChI=1S/C13H6F4O2/c14-7-1-2-11(12(17)6-7)13(18)19-10-4-8(15)3-9(16)5-10/h1-6H
InChIKeyDQYDODLZXIFEFF-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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
Phenyl Salicylate
CID 8361
Phenyl benzoate
CID 7169
p-CRESYL PHENYLACETATE
CID 60997
Diphenyl phthalate
CID 6778
4-Phenoxybenzoic acid
CID 75182
p-Acetylphenyl acetate
CID 83063
4-Fluoro-3-phenoxybenzoic acid
CID 157032
Diphenyl isophthalate
CID 69779
p-Cresol benzoate
CID 11962
Acetylsalicylate
CID 3434975
Phenylparaben
CID 87250

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 2,4-difluorobenzoate?
The IUPAC name of (3,5-difluorophenyl) 2,4-difluorobenzoate (CID 91717072) is (3,5-difluorophenyl) 2,4-difluorobenzoate.
What is the SMILES notation for (3,5-difluorophenyl) 2,4-difluorobenzoate?
The canonical SMILES for (3,5-difluorophenyl) 2,4-difluorobenzoate is O=C(Oc1cc(F)cc(F)c1)c1ccc(F)cc1F.
What is the InChIKey of (3,5-difluorophenyl) 2,4-difluorobenzoate?
The InChIKey is DQYDODLZXIFEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4O2/c14-7-1-2-11(12(17)6-7)13(18)19-10-4-8(15)3-9(16)5-10/h1-6H.
What are the key properties of (3,5-difluorophenyl) 2,4-difluorobenzoate?
(3,5-difluorophenyl) 2,4-difluorobenzoate 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 (3,5-difluorophenyl) 2,4-difluorobenzoate is sourced from PubChem (CID 91717072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).