3-(2,4-difluorophenyl)-4-fluorobenzoic acid

C13H7F3O2 — CID 52984009

IUPAC3-(2,4-difluorophenyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccc(F)cc2F)c1
InChIInChI=1S/C13H7F3O2/c14-8-2-3-9(12(16)6-8)10-5-7(13(17)18)1-4-11(10)15/h1-6H,(H,17,18)
InChIKeyLPHJIURXFVQMCE-UHFFFAOYSA-N
MW252.19 g/mol
LogP3.47
Rot. Bonds2

About 3-(2,4-difluorophenyl)-4-fluorobenzoic acid

3-(2,4-difluorophenyl)-4-fluorobenzoic acid (PubChem CID 52984009) has the molecular formula C13H7F3O2 and a molecular weight of 252.19 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-4-fluorobenzoic acid
PubChem CID52984009
Molecular FormulaC13H7F3O2
Molecular Weight252.19 g/mol
Exact Mass252.04
IUPAC Name3-(2,4-difluorophenyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccc(F)cc2F)c1
InChIInChI=1S/C13H7F3O2/c14-8-2-3-9(12(16)6-8)10-5-7(13(17)18)1-4-11(10)15/h1-6H,(H,17,18)
InChIKeyLPHJIURXFVQMCE-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2,4-difluorophenyl)-4-fluorobenzoic acid (CID 52984009) is 3-(2,4-difluorophenyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2,4-difluorophenyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2,4-difluorophenyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(-c2ccc(F)cc2F)c1.
What is the InChIKey of 3-(2,4-difluorophenyl)-4-fluorobenzoic acid?
The InChIKey is LPHJIURXFVQMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3O2/c14-8-2-3-9(12(16)6-8)10-5-7(13(17)18)1-4-11(10)15/h1-6H,(H,17,18).
What are the key properties of 3-(2,4-difluorophenyl)-4-fluorobenzoic acid?
3-(2,4-difluorophenyl)-4-fluorobenzoic acid has a molecular weight of 252.19 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-4-fluorobenzoic acid is sourced from PubChem (CID 52984009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).