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

C11H14FNO3 — CID 115485507

IUPAC2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
SMILESCC(CO)CNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H14FNO3/c1-7(6-14)5-13-8-2-3-9(11(15)16)10(12)4-8/h2-4,7,13-14H,5-6H2,1H3,(H,15,16)
InChIKeyCQBAXJWKVAOJEW-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.56
Rot. Bonds5

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

2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid (PubChem CID 115485507) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
PubChem CID115485507
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
SMILESCC(CO)CNc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H14FNO3/c1-7(6-14)5-13-8-2-3-9(11(15)16)10(12)4-8/h2-4,7,13-14H,5-6H2,1H3,(H,15,16)
InChIKeyCQBAXJWKVAOJEW-UHFFFAOYSA-N
XLogP1.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-4-methylanilino)-2-methylpropan-1-ol
CID 115871883
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid
CID 114619128
2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114150322
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924
2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 115485152
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
CID 107675405

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid (CID 115485507) is 2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid is CC(CO)CNc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid?
The InChIKey is CQBAXJWKVAOJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-7(6-14)5-13-8-2-3-9(11(15)16)10(12)4-8/h2-4,7,13-14H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid?
2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 115485507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).