2,3,4,5,6-pentafluorobenzoic acid

C7HF5O2 — CID 11770

IUPAC2,3,4,5,6-pentafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKeyYZERDTREOUSUHF-UHFFFAOYSA-N
MW212.07 g/mol
LogP2.08
Rot. Bonds1

About 2,3,4,5,6-pentafluorobenzoic acid

2,3,4,5,6-pentafluorobenzoic acid (PubChem CID 11770) has the molecular formula C7HF5O2 and a molecular weight of 212.07 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorobenzoic acid.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorobenzoic acid
PubChem CID11770
Molecular FormulaC7HF5O2
Molecular Weight212.07 g/mol
Exact Mass211.99
IUPAC Name2,3,4,5,6-pentafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKeyYZERDTREOUSUHF-UHFFFAOYSA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.07
LogP ≤ 52.08
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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Related Compounds

2-Fluorobenzoic acid
CID 9935
2,6-Difluorobenzoic acid
CID 9796
p-Toluic acid, 2,3,5,6-tetrafluoro-
CID 69548
2,3,5,6-Tetrafluoroterephthalic acid
CID 69549
4-Fluorobenzoic Acid
CID 9973
2,3,5,6-Tetrafluoro-4-mercaptobenzoic Acid
CID 297543
4-Bromo-2,3,5,6-tetrafluorobenzoic acid
CID 298173
3-Fluorobenzoic Acid
CID 9968
2,4-Difluorobenzoic acid
CID 74102
2,5-Difluorobenzoic acid
CID 76339
3,4-Difluorobenzoic acid
CID 99166
3,4,5,6-Tetrafluorophthalic acid
CID 69544

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorobenzoic acid?
The IUPAC name of 2,3,4,5,6-pentafluorobenzoic acid (CID 11770) is 2,3,4,5,6-pentafluorobenzoic acid.
What is the SMILES notation for 2,3,4,5,6-pentafluorobenzoic acid?
The canonical SMILES for 2,3,4,5,6-pentafluorobenzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluorobenzoic acid?
The InChIKey is YZERDTREOUSUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14).
What are the key properties of 2,3,4,5,6-pentafluorobenzoic acid?
2,3,4,5,6-pentafluorobenzoic acid has a molecular weight of 212.07 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorobenzoic acid is sourced from PubChem (CID 11770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).