3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid

C13H15F3O3 — CID 117242534

IUPAC3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
SMILESCC(C)C(COc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F3O3/c1-8(2)11(12(17)18)7-19-10-5-3-9(4-6-10)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H,17,18)
InChIKeyOIJRKDBYNOBYLN-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.44
Rot. Bonds5

About 3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid

3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid (PubChem CID 117242534) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
PubChem CID117242534
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
SMILESCC(C)C(COc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F3O3/c1-8(2)11(12(17)18)7-19-10-5-3-9(4-6-10)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H,17,18)
InChIKeyOIJRKDBYNOBYLN-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-methyl-2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butanoic acid
CID 119368130
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117237049
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-methyl-3-[4-(trifluoromethyl)phenoxy]propanethioamide
CID 43175370
2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 146593687
4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 114282426
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene
CID 65016574
4,4-dimethyl-1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241739
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid (CID 117242534) is 3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid is CC(C)C(COc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid?
The InChIKey is OIJRKDBYNOBYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-8(2)11(12(17)18)7-19-10-5-3-9(4-6-10)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid?
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid has a molecular weight of 276.25 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid is sourced from PubChem (CID 117242534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).