2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid

C11H14FNO4 — CID 117359300

IUPAC2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid
SMILESCN(C)Cc1cc(F)c(O)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H14FNO4/c1-13(2)5-6-3-7(10(15)11(16)17)9(14)8(12)4-6/h3-4,10,14-15H,5H2,1-2H3,(H,16,17)
InChIKeyYFORSZKNWGIGFE-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.71
Rot. Bonds4

About 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid

2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid (PubChem CID 117359300) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid
PubChem CID117359300
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid
SMILESCN(C)Cc1cc(F)c(O)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H14FNO4/c1-13(2)5-6-3-7(10(15)11(16)17)9(14)8(12)4-6/h3-4,10,14-15H,5H2,1-2H3,(H,16,17)
InChIKeyYFORSZKNWGIGFE-UHFFFAOYSA-N
XLogP0.71
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(dimethylamino)methyl]-2,6-difluorophenol
CID 82977010
3-cyclopropyl-3-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]propanoic acid
CID 117451453
2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid
CID 117317411
1-[4-[(dimethylamino)methyl]-2,6-difluorophenyl]ethanone
CID 122479981
2-(2-aminopropyl)-4-[(dimethylamino)methyl]-6-fluorophenol
CID 117325746
ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate
CID 117426168
2,6-difluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenol
CID 82976577
2-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-4-hydroxyphenyl]acetic acid
CID 66512144
2-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
CID 117475568
2-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117314960
3-[(3,5-difluoro-4-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887363
2-(2-amino-2-methylpropyl)-4-[(dimethylamino)methyl]-6-fluorophenol
CID 117353759

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid (CID 117359300) is 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid is CN(C)Cc1cc(F)c(O)c(C(O)C(=O)O)c1.
What is the InChIKey of 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid?
The InChIKey is YFORSZKNWGIGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-13(2)5-6-3-7(10(15)11(16)17)9(14)8(12)4-6/h3-4,10,14-15H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid?
2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid has a molecular weight of 243.23 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 117359300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).