2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid

C8H2F8O3 — CID 86586943

IUPAC2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6HF5O.C2HF3O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;3-2(4,5)1(6)7/h12H;(H,6,7)
InChIKeyFPVWZJJMZVXNKS-UHFFFAOYSA-N
MW298.09 g/mol
LogP2.72
Rot. Bonds

About 2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid

2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid (PubChem CID 86586943) has the molecular formula C8H2F8O3 and a molecular weight of 298.09 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid
PubChem CID86586943
Molecular FormulaC8H2F8O3
Molecular Weight298.09 g/mol
Exact Mass297.99
IUPAC Name2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C6HF5O.C2HF3O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;3-2(4,5)1(6)7/h12H;(H,6,7)
InChIKeyFPVWZJJMZVXNKS-UHFFFAOYSA-N
XLogP2.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 52.72
H-Bond Donors ≤ 52
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 2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid (CID 86586943) is 2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid?
The InChIKey is FPVWZJJMZVXNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5O.C2HF3O2/c7-1-2(8)4(10)6(12)5(11)3(1)9;3-2(4,5)1(6)7/h12H;(H,6,7).
What are the key properties of 2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid?
2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid has a molecular weight of 298.09 g/mol, XLogP of 2.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorophenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86586943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).