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

C8HF7O2 — CID 2776796

IUPAC2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C8HF7O2/c9-3-1(7(16)17)4(10)6(12)2(5(3)11)8(13,14)15/h(H,16,17)
InChIKeyVSDRQVXQXFLZEG-UHFFFAOYSA-N
MW262.08 g/mol
LogP2.96
Rot. Bonds1

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

2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid (PubChem CID 2776796) has the molecular formula C8HF7O2 and a molecular weight of 262.08 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid
PubChem CID2776796
Molecular FormulaC8HF7O2
Molecular Weight262.08 g/mol
Exact Mass261.99
IUPAC Name2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C8HF7O2/c9-3-1(7(16)17)4(10)6(12)2(5(3)11)8(13,14)15/h(H,16,17)
InChIKeyVSDRQVXQXFLZEG-UHFFFAOYSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid (CID 2776796) is 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid is O=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid?
The InChIKey is VSDRQVXQXFLZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF7O2/c9-3-1(7(16)17)4(10)6(12)2(5(3)11)8(13,14)15/h(H,16,17).
What are the key properties of 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid?
2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid has a molecular weight of 262.08 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 2776796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).