2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid

C18H17F3O2 — CID 83952854

IUPAC2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(C(Cc2ccc(C(F)(F)F)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C18H17F3O2/c1-11-3-8-15(12(2)9-11)16(17(22)23)10-13-4-6-14(7-5-13)18(19,20)21/h3-9,16H,10H2,1-2H3,(H,22,23)
InChIKeyDHKFKKAQFAXCLE-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.73
Rot. Bonds4

About 2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 83952854) has the molecular formula C18H17F3O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID83952854
Molecular FormulaC18H17F3O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(C(Cc2ccc(C(F)(F)F)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C18H17F3O2/c1-11-3-8-15(12(2)9-11)16(17(22)23)10-13-4-6-14(7-5-13)18(19,20)21/h3-9,16H,10H2,1-2H3,(H,22,23)
InChIKeyDHKFKKAQFAXCLE-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,4-dimethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 83955681
4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid
CID 83955770
3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid
CID 83951936
3-(2-bromophenyl)-2-(2,4-dimethylphenyl)propanoic acid
CID 83952778
2-(2,5-dimethylphenyl)-3-phenylpropanoic acid
CID 82139245
3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid
CID 82139348
3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 69108842
2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953444
2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
3-(2,4-diethoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid
CID 83952987
2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 151075749

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 83952854) is 2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid is Cc1ccc(C(Cc2ccc(C(F)(F)F)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is DHKFKKAQFAXCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2/c1-11-3-8-15(12(2)9-11)16(17(22)23)10-13-4-6-14(7-5-13)18(19,20)21/h3-9,16H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 322.33 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 83952854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).