2-fluoro-6-(3-hydroxybutoxy)benzoic acid

C11H13FO4 — CID 107014139

IUPAC2-fluoro-6-(3-hydroxybutoxy)benzoic acid
SMILESCC(O)CCOc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H13FO4/c1-7(13)5-6-16-9-4-2-3-8(12)10(9)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15)
InChIKeyNSJUHSCWYBSGKC-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.67
Rot. Bonds5

About 2-fluoro-6-(3-hydroxybutoxy)benzoic acid

2-fluoro-6-(3-hydroxybutoxy)benzoic acid (PubChem CID 107014139) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-fluoro-6-(3-hydroxybutoxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(3-hydroxybutoxy)benzoic acid
PubChem CID107014139
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name2-fluoro-6-(3-hydroxybutoxy)benzoic acid
SMILESCC(O)CCOc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H13FO4/c1-7(13)5-6-16-9-4-2-3-8(12)10(9)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15)
InChIKeyNSJUHSCWYBSGKC-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-fluoro-6-propoxybenzoic acid
CID 142472968
2-fluoro-6-[3-[methyl(propan-2-yl)amino]propoxy]benzoic acid
CID 170368192
2-fluoro-6-(2-methylsulfanylethoxy)benzoic acid
CID 107013890
2-but-3-enoxy-6-fluorobenzoic acid
CID 79511653
4-(2,6-difluorophenoxy)butan-2-ol
CID 81269023
2-fluoro-6-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107014003
2-fluoro-6-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoic acid
CID 107014148
methyl 2-amino-6-(3-hydroxybutoxy)benzoate
CID 107341826
5-(2,3-difluorophenoxy)pentan-2-ol
CID 63036089
2-fluoro-6-[(4-fluorophenyl)methoxy]benzoic acid
CID 104651324
2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 79510932
2-fluoro-6-[(2,4,6-trimethylphenyl)methoxy]benzoic acid
CID 107014119

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-hydroxybutoxy)benzoic acid?
The IUPAC name of 2-fluoro-6-(3-hydroxybutoxy)benzoic acid (CID 107014139) is 2-fluoro-6-(3-hydroxybutoxy)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(3-hydroxybutoxy)benzoic acid?
The canonical SMILES for 2-fluoro-6-(3-hydroxybutoxy)benzoic acid is CC(O)CCOc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(3-hydroxybutoxy)benzoic acid?
The InChIKey is NSJUHSCWYBSGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4/c1-7(13)5-6-16-9-4-2-3-8(12)10(9)11(14)15/h2-4,7,13H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-fluoro-6-(3-hydroxybutoxy)benzoic acid?
2-fluoro-6-(3-hydroxybutoxy)benzoic acid has a molecular weight of 228.22 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-hydroxybutoxy)benzoic acid is sourced from PubChem (CID 107014139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).