2,6-dimethyl-4-(trifluoromethyl)benzoic acid

C10H9F3O2 — CID 58167769

IUPAC2,6-dimethyl-4-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(F)(F)F)cc(C)c1C(=O)O
InChIInChI=1S/C10H9F3O2/c1-5-3-7(10(11,12)13)4-6(2)8(5)9(14)15/h3-4H,1-2H3,(H,14,15)
InChIKeyVVMNSPUQSFSXOE-UHFFFAOYSA-N
MW218.17 g/mol
LogP3.02
Rot. Bonds1

About 2,6-dimethyl-4-(trifluoromethyl)benzoic acid

2,6-dimethyl-4-(trifluoromethyl)benzoic acid (PubChem CID 58167769) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 2,6-dimethyl-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(trifluoromethyl)benzoic acid
PubChem CID58167769
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name2,6-dimethyl-4-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(F)(F)F)cc(C)c1C(=O)O
InChIInChI=1S/C10H9F3O2/c1-5-3-7(10(11,12)13)4-6(2)8(5)9(14)15/h3-4H,1-2H3,(H,14,15)
InChIKeyVVMNSPUQSFSXOE-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid
CID 129167026
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid
CID 169285899
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171015011
2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
CID 122548214
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
1-[2-(difluoromethyl)-6-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 171032659
2-formyl-6-methyl-4-(trifluoromethyl)benzamide
CID 171015102
2-methyl-6-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 141180792
2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 82667545
2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2,6-dimethyl-4-(trifluoromethyl)benzoic acid (CID 58167769) is 2,6-dimethyl-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2,6-dimethyl-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2,6-dimethyl-4-(trifluoromethyl)benzoic acid is Cc1cc(C(F)(F)F)cc(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-(trifluoromethyl)benzoic acid?
The InChIKey is VVMNSPUQSFSXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-5-3-7(10(11,12)13)4-6(2)8(5)9(14)15/h3-4H,1-2H3,(H,14,15).
What are the key properties of 2,6-dimethyl-4-(trifluoromethyl)benzoic acid?
2,6-dimethyl-4-(trifluoromethyl)benzoic acid has a molecular weight of 218.17 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 58167769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).