2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid

C11H13FO4 — CID 107675405

IUPAC2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
SMILESCC(CO)COc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H13FO4/c1-7(5-13)6-16-8-2-3-9(11(14)15)10(12)4-8/h2-4,7,13H,5-6H2,1H3,(H,14,15)
InChIKeyPEDOTDYFIUDCHP-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.53
Rot. Bonds5

About 2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid

2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid (PubChem CID 107675405) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
PubChem CID107675405
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
SMILESCC(CO)COc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H13FO4/c1-7(5-13)6-16-8-2-3-9(11(14)15)10(12)4-8/h2-4,7,13H,5-6H2,1H3,(H,14,15)
InChIKeyPEDOTDYFIUDCHP-UHFFFAOYSA-N
XLogP1.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid
CID 107675315
3-(4-chloro-3-fluorophenoxy)-2-methylpropan-1-ol
CID 115871138
2-fluoro-4-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 107675226
2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
5-(2-aminopropoxy)-2-fluorobenzoic acid;hydrochloride
CID 170915770
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid
CID 164619502
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
CID 107675263
4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoic acid
CID 67219946
2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
CID 115485507
2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
CID 107675513
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid?
The IUPAC name of 2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid (CID 107675405) is 2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid?
The canonical SMILES for 2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid is CC(CO)COc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid?
The InChIKey is PEDOTDYFIUDCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4/c1-7(5-13)6-16-8-2-3-9(11(14)15)10(12)4-8/h2-4,7,13H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid?
2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid has a molecular weight of 228.22 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid is sourced from PubChem (CID 107675405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).