4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid

C16H13F3O2 — CID 107333245

IUPAC4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)c(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C16H13F3O2/c1-9-3-5-12(10(2)7-9)11-4-6-13(15(20)21)14(8-11)16(17,18)19/h3-8H,1-2H3,(H,20,21)
InChIKeyUCLXVQBYWQSBPI-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.69
Rot. Bonds2

About 4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid

4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 107333245) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid
PubChem CID107333245
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)c(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C16H13F3O2/c1-9-3-5-12(10(2)7-9)11-4-6-13(15(20)21)14(8-11)16(17,18)19/h3-8H,1-2H3,(H,20,21)
InChIKeyUCLXVQBYWQSBPI-UHFFFAOYSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
2,4-dimethyl-1-[3-methyl-4-(trifluoromethyl)phenyl]benzene
CID 155129747
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
2-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755397
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate
CID 58756043
2-fluoro-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755403
4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228331
4-(2,5-dichlorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333223
2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene
CID 20697245
4-(2,5-dimethylphenyl)-2-fluorobenzoic acid
CID 53211178
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid (CID 107333245) is 4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid is Cc1ccc(-c2ccc(C(=O)O)c(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is UCLXVQBYWQSBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-9-3-5-12(10(2)7-9)11-4-6-13(15(20)21)14(8-11)16(17,18)19/h3-8H,1-2H3,(H,20,21).
What are the key properties of 4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid?
4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 294.27 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 107333245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).