3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid

C14H9F3O2 — CID 107957745

IUPAC3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid
SMILESCc1cc(F)c(-c2cccc(C(=O)O)c2F)cc1F
InChIInChI=1S/C14H9F3O2/c1-7-5-12(16)10(6-11(7)15)8-3-2-4-9(13(8)17)14(18)19/h2-6H,1H3,(H,18,19)
InChIKeySZAQEUYCYHQHRB-UHFFFAOYSA-N
MW266.22 g/mol
LogP3.78
Rot. Bonds2

About 3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid

3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid (PubChem CID 107957745) has the molecular formula C14H9F3O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid
PubChem CID107957745
Molecular FormulaC14H9F3O2
Molecular Weight266.22 g/mol
Exact Mass266.06
IUPAC Name3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid
SMILESCc1cc(F)c(-c2cccc(C(=O)O)c2F)cc1F
InChIInChI=1S/C14H9F3O2/c1-7-5-12(16)10(6-11(7)15)8-3-2-4-9(13(8)17)14(18)19/h2-6H,1H3,(H,18,19)
InChIKeySZAQEUYCYHQHRB-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid?
The IUPAC name of 3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid (CID 107957745) is 3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid is Cc1cc(F)c(-c2cccc(C(=O)O)c2F)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid?
The InChIKey is SZAQEUYCYHQHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2/c1-7-5-12(16)10(6-11(7)15)8-3-2-4-9(13(8)17)14(18)19/h2-6H,1H3,(H,18,19).
What are the key properties of 3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid?
3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid has a molecular weight of 266.22 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid is sourced from PubChem (CID 107957745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).