2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid

C13H18FNO3 — CID 114150322

IUPAC2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
SMILESCC(C)(CCO)CNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-13(2,5-6-16)8-15-9-3-4-10(12(17)18)11(14)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyLLKASHZQICKXBP-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.34
Rot. Bonds6

About 2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid

2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid (PubChem CID 114150322) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
PubChem CID114150322
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
SMILESCC(C)(CCO)CNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-13(2,5-6-16)8-15-9-3-4-10(12(17)18)11(14)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyLLKASHZQICKXBP-UHFFFAOYSA-N
XLogP2.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(tert-butylamino)-2-fluorobenzoic acid
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2-fluoro-4-(hydroxyamino)benzoic acid
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2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
CID 115485507
2-fluoro-4-(pentylamino)benzoic acid
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2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid
CID 114619128
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid (CID 114150322) is 2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid is CC(C)(CCO)CNc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid?
The InChIKey is LLKASHZQICKXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(2,5-6-16)8-15-9-3-4-10(12(17)18)11(14)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid?
2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid is sourced from PubChem (CID 114150322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).