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

C12H13F3O4 — CID 117237049

IUPAC4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
SMILESO=C(O)C(CCO)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4/c13-12(14,15)9-1-3-10(4-2-9)19-7-8(5-6-16)11(17)18/h1-4,8,16H,5-7H2,(H,17,18)
InChIKeySHKFMUPJKVNUAR-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.17
Rot. Bonds6

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

4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid (PubChem CID 117237049) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
PubChem CID117237049
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
SMILESO=C(O)C(CCO)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4/c13-12(14,15)9-1-3-10(4-2-9)19-7-8(5-6-16)11(17)18/h1-4,8,16H,5-7H2,(H,17,18)
InChIKeySHKFMUPJKVNUAR-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

4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117237021
2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol
CID 117236902
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate
CID 117237022
1-[4-(trifluoromethyl)phenoxy]propan-2-yl acetate
CID 67250236
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736
2-pyridin-3-yl-3-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 117241340
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
2-pyridin-4-yl-3-[4-(trifluoromethyl)phenoxy]propan-1-ol
CID 117246541
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid?
The IUPAC name of 4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid (CID 117237049) is 4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid is O=C(O)C(CCO)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid?
The InChIKey is SHKFMUPJKVNUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c13-12(14,15)9-1-3-10(4-2-9)19-7-8(5-6-16)11(17)18/h1-4,8,16H,5-7H2,(H,17,18).
What are the key properties of 4-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid?
4-hydroxy-2-[[4-(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-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid is sourced from PubChem (CID 117237049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).