3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid

C12H16FNO4 — CID 114163756

IUPAC3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
SMILESCOCC(O)CCNc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H16FNO4/c1-18-7-8(15)5-6-14-11-9(12(16)17)3-2-4-10(11)13/h2-4,8,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyHFMLTNIMIMOYII-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.33
Rot. Bonds7

About 3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid

3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid (PubChem CID 114163756) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
PubChem CID114163756
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
SMILESCOCC(O)CCNc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H16FNO4/c1-18-7-8(15)5-6-14-11-9(12(16)17)3-2-4-10(11)13/h2-4,8,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyHFMLTNIMIMOYII-UHFFFAOYSA-N
XLogP1.33
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 62649052
5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 106248539
2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243511
3-fluoro-2-(2-methylpropylamino)benzoic acid
CID 62649634
2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163848
3-fluoro-2-(4-hydroxybutylamino)benzoic acid
CID 106842392
3-fluoro-2-(2-phenylethylamino)benzoic acid
CID 62650969
3-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 114175610
6-[(3-hydroxy-4-methoxybutyl)amino]pyridine-2-carboxylic acid
CID 106247946
2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid
CID 106248544
3-fluoro-2-[(4-methoxyphenyl)methylamino]benzoic acid
CID 62650638
3-fluoro-2-[(2-methoxyphenyl)methylamino]benzoic acid
CID 62648491

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid (CID 114163756) is 3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid is COCC(O)CCNc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
The InChIKey is HFMLTNIMIMOYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-18-7-8(15)5-6-14-11-9(12(16)17)3-2-4-10(11)13/h2-4,8,14-15H,5-7H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid has a molecular weight of 257.26 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid is sourced from PubChem (CID 114163756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).