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

C13H4F6O2 — CID 91711733

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc(F)c1
InChIInChI=1S/C13H4F6O2/c14-6-3-1-2-5(4-6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h1-4H
InChIKeyJCDHMIPOUHGRLZ-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.74
Rot. Bonds2

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

(2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate (PubChem CID 91711733) has the molecular formula C13H4F6O2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate
PubChem CID91711733
Molecular FormulaC13H4F6O2
Molecular Weight306.16 g/mol
Exact Mass306.01
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc(F)c1
InChIInChI=1S/C13H4F6O2/c14-6-3-1-2-5(4-6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h1-4H
InChIKeyJCDHMIPOUHGRLZ-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.74
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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Related Compounds

3-Phenoxybenzoic acid
CID 19539
Phenyl benzoate
CID 7169
p-CRESYL PHENYLACETATE
CID 60997
4-Fluoro-3-phenoxybenzoic acid
CID 157032
p-Cresol benzoate
CID 11962
3-Tolyl phenylacetate
CID 67146
6-Fluoro-2-phenyl-4h-chromen-4-one
CID 261395
2-Methoxyphenyl benzoate
CID 68272
p-Hydroxyphenyl benzoate
CID 75549
Methyl benzoylsalicylate
CID 285225
1-[4-[(4-Fluorophenyl)methoxy]phenyl]ethanone
CID 2737276
4-Methylphenyl 4-methoxybenzoate
CID 12824316

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate (CID 91711733) is (2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc(F)c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate?
The InChIKey is JCDHMIPOUHGRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F6O2/c14-6-3-1-2-5(4-6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h1-4H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate?
(2,3,4,5,6-pentafluorophenyl) 3-fluorobenzoate has a molecular weight of 306.16 g/mol, XLogP of 3.74, 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) 3-fluorobenzoate is sourced from PubChem (CID 91711733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).