4-(2,6-difluorophenyl)benzoic acid

C13H8F2O2 — CID 5327159

IUPAC4-(2,6-difluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)
InChIKeyCWWIIKLXUPZDOG-UHFFFAOYSA-N
MW234.20 g/mol
LogP3.33
Rot. Bonds2

About 4-(2,6-difluorophenyl)benzoic acid

4-(2,6-difluorophenyl)benzoic acid (PubChem CID 5327159) has the molecular formula C13H8F2O2 and a molecular weight of 234.20 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)benzoic acid.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)benzoic acid
PubChem CID5327159
Molecular FormulaC13H8F2O2
Molecular Weight234.20 g/mol
Exact Mass234.05
IUPAC Name4-(2,6-difluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)
InChIKeyCWWIIKLXUPZDOG-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)benzoic acid?
The IUPAC name of 4-(2,6-difluorophenyl)benzoic acid (CID 5327159) is 4-(2,6-difluorophenyl)benzoic acid.
What is the SMILES notation for 4-(2,6-difluorophenyl)benzoic acid?
The canonical SMILES for 4-(2,6-difluorophenyl)benzoic acid is O=C(O)c1ccc(-c2c(F)cccc2F)cc1.
What is the InChIKey of 4-(2,6-difluorophenyl)benzoic acid?
The InChIKey is CWWIIKLXUPZDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17).
What are the key properties of 4-(2,6-difluorophenyl)benzoic acid?
4-(2,6-difluorophenyl)benzoic acid has a molecular weight of 234.20 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)benzoic acid is sourced from PubChem (CID 5327159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).