2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid

C13H15F3O4 — CID 107105212

IUPAC2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3O4/c1-2-4-10(12(18)19)11(17)8-5-3-6-9(7-8)20-13(14,15)16/h3,5-7,10-11,17H,2,4H2,1H3,(H,18,19)
InChIKeyYVXKFPXBNXRUQM-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.12
Rot. Bonds6

About 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid

2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid (PubChem CID 107105212) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
PubChem CID107105212
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H15F3O4/c1-2-4-10(12(18)19)11(17)8-5-3-6-9(7-8)20-13(14,15)16/h3,5-7,10-11,17H,2,4H2,1H3,(H,18,19)
InChIKeyYVXKFPXBNXRUQM-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-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
3-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-ol
CID 107105020
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 83042460
4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171894388
S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822522
2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 174512632

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid?
The IUPAC name of 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid (CID 107105212) is 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid.
What is the SMILES notation for 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid?
The canonical SMILES for 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid is CCCC(C(=O)O)C(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid?
The InChIKey is YVXKFPXBNXRUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-2-4-10(12(18)19)11(17)8-5-3-6-9(7-8)20-13(14,15)16/h3,5-7,10-11,17H,2,4H2,1H3,(H,18,19).
What are the key properties of 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid?
2-[hydroxy-[3-(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-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid is sourced from PubChem (CID 107105212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).