2-(difluoromethyl)-4,6-dimethylbenzoic acid

C10H10F2O2 — CID 131256404

IUPAC2-(difluoromethyl)-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C(F)F)c1
InChIInChI=1S/C10H10F2O2/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3-4,9H,1-2H3,(H,13,14)
InChIKeyUZDYVTJLGYPBAG-UHFFFAOYSA-N
MW200.18 g/mol
LogP2.94
Rot. Bonds2

About 2-(difluoromethyl)-4,6-dimethylbenzoic acid

2-(difluoromethyl)-4,6-dimethylbenzoic acid (PubChem CID 131256404) has the molecular formula C10H10F2O2 and a molecular weight of 200.18 g/mol. Its IUPAC name is 2-(difluoromethyl)-4,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4,6-dimethylbenzoic acid
PubChem CID131256404
Molecular FormulaC10H10F2O2
Molecular Weight200.18 g/mol
Exact Mass200.06
IUPAC Name2-(difluoromethyl)-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(C(F)F)c1
InChIInChI=1S/C10H10F2O2/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3-4,9H,1-2H3,(H,13,14)
InChIKeyUZDYVTJLGYPBAG-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
2-chloro-4-(difluoromethyl)-6-methylpyridine-3-carboxylic acid
CID 118996276
2,2-difluoro-1-(2,4,6-trimethylphenyl)ethanone
CID 103513549
1-[2-(difluoromethyl)-4-hydroxy-6-methylphenyl]ethanone
CID 131329925
5-methyl-3-propan-2-ylphthalic acid
CID 121008576
6-chloro-4-(difluoromethyl)-2-methylpyridine-3-carboxylic acid
CID 130074368
2-ethoxy-4,6-dimethylbenzoic acid
CID 22956565
1-[2-(difluoromethyl)-6-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 171032659
3-(difluoromethyl)-2-methoxy-6-methylbenzoic acid
CID 84681562
trihydroxy-(2,4,6-trimethylbenzoyl)phosphanium
CID 159688001
4-(difluoromethyl)-5-methylpyridine-2-carboxylic acid
CID 118852266

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4,6-dimethylbenzoic acid?
The IUPAC name of 2-(difluoromethyl)-4,6-dimethylbenzoic acid (CID 131256404) is 2-(difluoromethyl)-4,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(difluoromethyl)-4,6-dimethylbenzoic acid?
The canonical SMILES for 2-(difluoromethyl)-4,6-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-4,6-dimethylbenzoic acid?
The InChIKey is UZDYVTJLGYPBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3-4,9H,1-2H3,(H,13,14).
What are the key properties of 2-(difluoromethyl)-4,6-dimethylbenzoic acid?
2-(difluoromethyl)-4,6-dimethylbenzoic acid has a molecular weight of 200.18 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4,6-dimethylbenzoic acid is sourced from PubChem (CID 131256404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).