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

C13H15F3O3 — CID 79414458

IUPAC4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C(=O)O)C(C)C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-7(8(2)12(18)19)11(17)9-4-3-5-10(6-9)13(14,15)16/h3-8,11,17H,1-2H3,(H,18,19)
InChIKeyBMUMOVIJUXMIMQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.10
Rot. Bonds4

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

4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 79414458) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID79414458
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C(=O)O)C(C)C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-7(8(2)12(18)19)11(17)9-4-3-5-10(6-9)13(14,15)16/h3-8,11,17H,1-2H3,(H,18,19)
InChIKeyBMUMOVIJUXMIMQ-UHFFFAOYSA-N
XLogP3.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
2-methoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 116712081
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860229
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
2-(4-tert-butylphenyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 134951743
2-methyl-4-[3-(trifluoromethyl)phenyl]pentan-3-amine
CID 79298392
1-(2-methyl-1-nitrosopropyl)-3-(trifluoromethyl)benzene
CID 123680621
(1S,2S)-1-amino-1-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 129052960
2-propyl-1-[3-(trifluoromethyl)phenyl]pentan-1-ol
CID 115792392
2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 166815793

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid (CID 79414458) is 4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid is CC(C(=O)O)C(C)C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is BMUMOVIJUXMIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-7(8(2)12(18)19)11(17)9-4-3-5-10(6-9)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-[3-(trifluoromethyl)phenyl]butanoic acid?
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 276.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 79414458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).