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

C12H16FNO4 — CID 106248539

IUPAC5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
SMILESCOCC(O)CCNc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H16FNO4/c1-18-7-9(15)4-5-14-11-3-2-8(13)6-10(11)12(16)17/h2-3,6,9,14-15H,4-5,7H2,1H3,(H,16,17)
InChIKeyHGVVBOHAZLKQKH-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.33
Rot. Bonds7

About 5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid

5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid (PubChem CID 106248539) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
PubChem CID106248539
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
SMILESCOCC(O)CCNc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H16FNO4/c1-18-7-9(15)4-5-14-11-3-2-8(13)6-10(11)12(16)17/h2-3,6,9,14-15H,4-5,7H2,1H3,(H,16,17)
InChIKeyHGVVBOHAZLKQKH-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

2-[(3-hydroxy-4-methoxybutyl)amino]-5-sulfamoylbenzoic acid
CID 106247934
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
5-fluoro-2-(4-hydroxypentylamino)benzoic acid
CID 106137596
2-[(3-hydroxy-4-methoxybutyl)amino]-4-methoxybenzoic acid
CID 106248544
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
3-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163756
2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163848
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
4-(2-fluoro-4-nitroanilino)-1-methoxybutan-2-ol
CID 113343383
5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
CID 103877037
2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid
CID 114098784
5-fluoro-2-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814358

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
The IUPAC name of 5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid (CID 106248539) is 5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid is COCC(O)CCNc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
The InChIKey is HGVVBOHAZLKQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-18-7-9(15)4-5-14-11-3-2-8(13)6-10(11)12(16)17/h2-3,6,9,14-15H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid?
5-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 5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid is sourced from PubChem (CID 106248539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).