2,4-difluoro-6-methylbenzoic acid

C8H6F2O2 — CID 119005612

IUPAC2,4-difluoro-6-methylbenzoic acid
SMILESCc1cc(F)cc(F)c1C(=O)O
InChIInChI=1S/C8H6F2O2/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyHKTYNBHCMLRZHW-UHFFFAOYSA-N
MW172.13 g/mol
LogP1.97
Rot. Bonds1

About 2,4-difluoro-6-methylbenzoic acid

2,4-difluoro-6-methylbenzoic acid (PubChem CID 119005612) has the molecular formula C8H6F2O2 and a molecular weight of 172.13 g/mol. Its IUPAC name is 2,4-difluoro-6-methylbenzoic acid.

Molecular Properties

Compound Name2,4-difluoro-6-methylbenzoic acid
PubChem CID119005612
Molecular FormulaC8H6F2O2
Molecular Weight172.13 g/mol
Exact Mass172.03
IUPAC Name2,4-difluoro-6-methylbenzoic acid
SMILESCc1cc(F)cc(F)c1C(=O)O
InChIInChI=1S/C8H6F2O2/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyHKTYNBHCMLRZHW-UHFFFAOYSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-(4-fluorophenyl)-6-methylbenzoic acid
CID 162534075
(2-fluoro-4,6-dimethylphenyl)-(2,4,6-trifluorophenyl)methanone
CID 106883314
4-(4-chlorophenyl)-2-fluoro-6-methylbenzoic acid
CID 162534074
5,7-difluoro-2-methyl-1H-indole-3-carboxylic acid
CID 65335196
2,4-difluoro-6-trimethylsilyloxybenzoic acid
CID 167731600
2-fluoro-6-methylbenzoic acid
CID 13478132
4-(2,5-difluorophenyl)-2,6-dimethylbenzoic acid
CID 172876917
(4-fluoro-2,6-dimethylphenyl)-(2-fluorophenyl)methanone
CID 106876756
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
1-(2-bromo-4-fluoro-6-methylphenyl)ethanone
CID 53402494
2-chloro-5-fluoro-3-methylbenzoic acid
CID 53430534

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-methylbenzoic acid?
The IUPAC name of 2,4-difluoro-6-methylbenzoic acid (CID 119005612) is 2,4-difluoro-6-methylbenzoic acid.
What is the SMILES notation for 2,4-difluoro-6-methylbenzoic acid?
The canonical SMILES for 2,4-difluoro-6-methylbenzoic acid is Cc1cc(F)cc(F)c1C(=O)O.
What is the InChIKey of 2,4-difluoro-6-methylbenzoic acid?
The InChIKey is HKTYNBHCMLRZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O2/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 2,4-difluoro-6-methylbenzoic acid?
2,4-difluoro-6-methylbenzoic acid has a molecular weight of 172.13 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-methylbenzoic acid is sourced from PubChem (CID 119005612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).