2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid

C12H13F3O3 — CID 81008606

IUPAC2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid
SMILESCC(C(=O)O)C(C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-7(8(2)11(16)17)9-5-3-4-6-10(9)18-12(13,14)15/h3-8H,1-2H3,(H,16,17)
InChIKeyQLXXPIOODWNQQQ-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.41
Rot. Bonds4

About 2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid

2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid (PubChem CID 81008606) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid
PubChem CID81008606
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid
SMILESCC(C(=O)O)C(C)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-7(8(2)11(16)17)9-5-3-4-6-10(9)18-12(13,14)15/h3-8H,1-2H3,(H,16,17)
InChIKeyQLXXPIOODWNQQQ-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 79413515
(2S)-2-[2-(trifluoromethoxy)phenoxy]propanoic acid
CID 103338212
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
3-[2-(trifluoromethoxy)phenyl]butanamide
CID 50995485
2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 83042460
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
2-amino-2-methyl-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 151193828
3-(2-chlorophenyl)-2-methylbutanoic acid
CID 81008605
phenyl-[2-(trifluoromethoxy)phenyl]methanol
CID 62789776
2-chloro-N,N-dimethyl-2-[2-(trifluoromethoxy)phenyl]acetamide
CID 62225529
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
3-acetamido-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 63651895

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid?
The IUPAC name of 2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid (CID 81008606) is 2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid is CC(C(=O)O)C(C)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid?
The InChIKey is QLXXPIOODWNQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-7(8(2)11(16)17)9-5-3-4-6-10(9)18-12(13,14)15/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid?
2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid has a molecular weight of 262.23 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid is sourced from PubChem (CID 81008606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).