2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid

C14HF9O3 — CID 139210756

IUPAC2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14HF9O3/c15-4-1(2(14(25)26)5(16)9(20)8(4)19)13(24)3-6(17)10(21)12(23)11(22)7(3)18/h(H,25,26)
InChIKeyWPJUXPLQEIXCJB-UHFFFAOYSA-N
MW388.14 g/mol
LogP3.87
Rot. Bonds3

About 2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid

2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid (PubChem CID 139210756) has the molecular formula C14HF9O3 and a molecular weight of 388.14 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid
PubChem CID139210756
Molecular FormulaC14HF9O3
Molecular Weight388.14 g/mol
Exact Mass387.98
IUPAC Name2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14HF9O3/c15-4-1(2(14(25)26)5(16)9(20)8(4)19)13(24)3-6(17)10(21)12(23)11(22)7(3)18/h(H,25,26)
InChIKeyWPJUXPLQEIXCJB-UHFFFAOYSA-N
XLogP3.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.14
LogP ≤ 53.87
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid (CID 139210756) is 2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid?
The InChIKey is WPJUXPLQEIXCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HF9O3/c15-4-1(2(14(25)26)5(16)9(20)8(4)19)13(24)3-6(17)10(21)12(23)11(22)7(3)18/h(H,25,26).
What are the key properties of 2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid?
2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid has a molecular weight of 388.14 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorobenzoyl)benzoic acid is sourced from PubChem (CID 139210756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).