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

C12H13F3O4 — CID 117237021

IUPAC4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid
SMILESO=C(O)C(CCO)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O4/c13-12(14,15)9-2-1-3-10(6-9)19-7-8(4-5-16)11(17)18/h1-3,6,8,16H,4-5,7H2,(H,17,18)
InChIKeyRNVRBDJOXOLPNG-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.17
Rot. Bonds6

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

4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid (PubChem CID 117237021) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid
PubChem CID117237021
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid
SMILESO=C(O)C(CCO)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O4/c13-12(14,15)9-2-1-3-10(6-9)19-7-8(4-5-16)11(17)18/h1-3,6,8,16H,4-5,7H2,(H,17,18)
InChIKeyRNVRBDJOXOLPNG-UHFFFAOYSA-N
XLogP2.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate
CID 117237022
4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117237049
2-cyclopropyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117245508
2-cyclohexyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117246043
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
2-pyrrolidin-3-yl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117238349
4,4-dimethyl-2-[[3-(trifluoromethyl)phenoxy]methyl]pentan-1-ol
CID 117241893
N-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 52503690
1-phenyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;hydrochloride
CID 164622114

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid?
The IUPAC name of 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid (CID 117237021) is 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid is O=C(O)C(CCO)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid?
The InChIKey is RNVRBDJOXOLPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c13-12(14,15)9-2-1-3-10(6-9)19-7-8(4-5-16)11(17)18/h1-3,6,8,16H,4-5,7H2,(H,17,18).
What are the key properties of 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid?
4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid has a molecular weight of 278.23 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid is sourced from PubChem (CID 117237021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).