2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid

C12H16FNO4 — CID 114152202

IUPAC2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
SMILESCOCC(CCO)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H16FNO4/c1-18-7-8(5-6-15)14-10-4-2-3-9(13)11(10)12(16)17/h2-4,8,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyUPQGDKGFCOUKRP-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.33
Rot. Bonds7

About 2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid

2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid (PubChem CID 114152202) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
PubChem CID114152202
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
SMILESCOCC(CCO)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H16FNO4/c1-18-7-8(5-6-15)14-10-4-2-3-9(13)11(10)12(16)17/h2-4,8,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyUPQGDKGFCOUKRP-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-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162709
2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid
CID 114177524
2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-6-methoxybenzamide
CID 103850864
2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162699
2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042
3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162697
2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid
CID 106161834
2-(2-fluorophenyl)-N-(4-hydroxy-1-methoxybutan-2-yl)acetamide
CID 103799437
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 106157703
2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]benzoic acid
CID 79523169
2-(1-cyclopropylbutan-2-ylamino)-6-fluorobenzoic acid
CID 79511641
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid (CID 114152202) is 2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid is COCC(CCO)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The InChIKey is UPQGDKGFCOUKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-18-7-8(5-6-15)14-10-4-2-3-9(13)11(10)12(16)17/h2-4,8,14-15H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)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 2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 114152202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).