2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid

C13H5ClF4O2 — CID 2252253

IUPAC2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H5ClF4O2/c14-6-3-1-5(2-4-6)7-8(13(19)20)10(16)12(18)11(17)9(7)15/h1-4H,(H,19,20)
InChIKeyRJXLTQYHRAKXCJ-UHFFFAOYSA-N
MW304.63 g/mol
LogP4.26
Rot. Bonds2

About 2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid

2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 2252253) has the molecular formula C13H5ClF4O2 and a molecular weight of 304.63 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid
PubChem CID2252253
Molecular FormulaC13H5ClF4O2
Molecular Weight304.63 g/mol
Exact Mass303.99
IUPAC Name2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H5ClF4O2/c14-6-3-1-5(2-4-6)7-8(13(19)20)10(16)12(18)11(17)9(7)15/h1-4H,(H,19,20)
InChIKeyRJXLTQYHRAKXCJ-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid (CID 2252253) is 2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is RJXLTQYHRAKXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF4O2/c14-6-3-1-5(2-4-6)7-8(13(19)20)10(16)12(18)11(17)9(7)15/h1-4H,(H,19,20).
What are the key properties of 2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid?
2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 304.63 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 2252253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).