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

C13H15F3O4 — CID 117237022

IUPACmethyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate
SMILESCOC(=O)C(CCO)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O4/c1-19-12(18)9(5-6-17)8-20-11-4-2-3-10(7-11)13(14,15)16/h2-4,7,9,17H,5-6,8H2,1H3
InChIKeyBWAZZNDBRLPZGC-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.26
Rot. Bonds6

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

methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate (PubChem CID 117237022) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate
PubChem CID117237022
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Namemethyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate
SMILESCOC(=O)C(CCO)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O4/c1-19-12(18)9(5-6-17)8-20-11-4-2-3-10(7-11)13(14,15)16/h2-4,7,9,17H,5-6,8H2,1H3
InChIKeyBWAZZNDBRLPZGC-UHFFFAOYSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117237021
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
methyl 2-[(3-hydroxyphenoxy)methyl]pentanoate
CID 117242190
4-methoxy-1-[3-(trifluoromethyl)phenoxy]butan-2-amine
CID 117236740
1-[3-(trifluoromethyl)phenoxy]butan-2-amine
CID 11009853
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
CID 112791627
2-amino-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-methylpropanamide;hydrochloride
CID 119304963
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
4,4-dimethyl-2-[[3-(trifluoromethyl)phenoxy]methyl]pentan-1-ol
CID 117241893
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate?
The IUPAC name of methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate (CID 117237022) is methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate.
What is the SMILES notation for methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate?
The canonical SMILES for methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate is COC(=O)C(CCO)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate?
The InChIKey is BWAZZNDBRLPZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-19-12(18)9(5-6-17)8-20-11-4-2-3-10(7-11)13(14,15)16/h2-4,7,9,17H,5-6,8H2,1H3.
What are the key properties of methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate?
methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate has a molecular weight of 292.25 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]butanoate is sourced from PubChem (CID 117237022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).