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

C15H12F2O2 — CID 79731849

IUPAC3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2C)c(F)cc1F
InChIInChI=1S/C15H12F2O2/c1-8-6-12(14(17)7-13(8)16)10-4-3-5-11(9(10)2)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyJIRAUQKBKODBEZ-UHFFFAOYSA-N
MW262.25 g/mol
LogP3.95
Rot. Bonds2

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

3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid (PubChem CID 79731849) has the molecular formula C15H12F2O2 and a molecular weight of 262.25 g/mol. Its IUPAC name is 3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid
PubChem CID79731849
Molecular FormulaC15H12F2O2
Molecular Weight262.25 g/mol
Exact Mass262.08
IUPAC Name3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2C)c(F)cc1F
InChIInChI=1S/C15H12F2O2/c1-8-6-12(14(17)7-13(8)16)10-4-3-5-11(9(10)2)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyJIRAUQKBKODBEZ-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-3-(2,4,5-trifluorophenyl)benzoic acid
CID 115503084
3-(2,5-difluoro-4-methylphenyl)-2-fluorobenzoic acid
CID 107957745
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
3-(5-bromo-2-fluorophenyl)-2-methylbenzoic acid
CID 79743232
3-(2-fluoro-4-methoxyphenyl)-2-methylbenzoic acid
CID 53226480
5-fluoro-2-(2-fluoro-3-methylphenyl)-4-methylbenzoic acid
CID 172914042
3-(2-fluoro-3-hydroxyphenyl)-2-methylbenzoic acid
CID 90271210
3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid
CID 157377441
2-methyl-3-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405299
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid?
The IUPAC name of 3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid (CID 79731849) is 3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid is Cc1cc(-c2cccc(C(=O)O)c2C)c(F)cc1F.
What is the InChIKey of 3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid?
The InChIKey is JIRAUQKBKODBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O2/c1-8-6-12(14(17)7-13(8)16)10-4-3-5-11(9(10)2)15(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid?
3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid has a molecular weight of 262.25 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoro-5-methylphenyl)-2-methylbenzoic acid is sourced from PubChem (CID 79731849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).