4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid

C13H15F3O4 — CID 79413515

IUPAC4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid
SMILESCC(C(=O)O)C(C)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-7(8(2)12(18)19)11(17)9-5-3-4-6-10(9)20-13(14,15)16/h3-8,11,17H,1-2H3,(H,18,19)
InChIKeyWRZYZMFCFLRHFD-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.98
Rot. Bonds5

About 4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid

4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid (PubChem CID 79413515) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid
PubChem CID79413515
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid
SMILESCC(C(=O)O)C(C)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-7(8(2)12(18)19)11(17)9-5-3-4-6-10(9)20-13(14,15)16/h3-8,11,17H,1-2H3,(H,18,19)
InChIKeyWRZYZMFCFLRHFD-UHFFFAOYSA-N
XLogP2.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 81008606
2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 83042460
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 171878259
methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 62393861
(2S)-2-[2-(trifluoromethoxy)phenoxy]propanoic acid
CID 103338212
ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
CID 79366819
phenyl-[2-(trifluoromethoxy)phenyl]methanol
CID 62789776
2-amino-4-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-1-ol
CID 62762382
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
3-[2-(trifluoromethoxy)phenyl]butanamide
CID 50995485
(S)-chloro-[2-(trifluoromethoxy)phenyl]methanol
CID 130359004
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
CID 142580959

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
The IUPAC name of 4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid (CID 79413515) is 4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid.
What is the SMILES notation for 4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
The canonical SMILES for 4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid is CC(C(=O)O)C(C)C(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
The InChIKey is WRZYZMFCFLRHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-7(8(2)12(18)19)11(17)9-5-3-4-6-10(9)20-13(14,15)16/h3-8,11,17H,1-2H3,(H,18,19).
What are the key properties of 4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid?
4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid has a molecular weight of 292.25 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid is sourced from PubChem (CID 79413515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).