2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid

C13H15F3O4 — CID 83042460

IUPAC2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-2-5-9(12(18)19)11(17)8-6-3-4-7-10(8)20-13(14,15)16/h3-4,6-7,9,11,17H,2,5H2,1H3,(H,18,19)
InChIKeyOSTKZSZOEISUQB-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.12
Rot. Bonds6

About 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid

2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid (PubChem CID 83042460) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
PubChem CID83042460
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3O4/c1-2-5-9(12(18)19)11(17)8-6-3-4-7-10(8)20-13(14,15)16/h3-4,6-7,9,11,17H,2,5H2,1H3,(H,18,19)
InChIKeyOSTKZSZOEISUQB-UHFFFAOYSA-N
XLogP3.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
CID 79366819
4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 79413515
2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid
CID 83043357
ethyl 2-[2-(trifluoromethoxy)phenyl]pentanoate
CID 83043039
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 171878259
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212
2-[(2-ethoxyphenyl)-hydroxymethyl]butanoic acid
CID 62397820
2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 81008606
3-(ethylamino)-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 65236587
2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid
CID 83042561
1-(1-propoxyethyl)-2-(trifluoromethoxy)benzene
CID 67813246
methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 62393861

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid?
The IUPAC name of 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid (CID 83042460) is 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid.
What is the SMILES notation for 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid?
The canonical SMILES for 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid is CCCC(C(=O)O)C(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid?
The InChIKey is OSTKZSZOEISUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-2-5-9(12(18)19)11(17)8-6-3-4-7-10(8)20-13(14,15)16/h3-4,6-7,9,11,17H,2,5H2,1H3,(H,18,19).
What are the key properties of 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid?
2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid has a molecular weight of 292.25 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid is sourced from PubChem (CID 83042460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).