3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid

C10H12FNO4 — CID 117329855

IUPAC3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid
SMILESCNCC(O)c1cc(F)c(O)c(C(=O)O)c1
InChIInChI=1S/C10H12FNO4/c1-12-4-8(13)5-2-6(10(15)16)9(14)7(11)3-5/h2-3,8,12-14H,4H2,1H3,(H,15,16)
InChIKeyXXIQCAVBUBYRNP-UHFFFAOYSA-N
MW229.21 g/mol
LogP0.48
Rot. Bonds4

About 3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid

3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid (PubChem CID 117329855) has the molecular formula C10H12FNO4 and a molecular weight of 229.21 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid
PubChem CID117329855
Molecular FormulaC10H12FNO4
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid
SMILESCNCC(O)c1cc(F)c(O)c(C(=O)O)c1
InChIInChI=1S/C10H12FNO4/c1-12-4-8(13)5-2-6(10(15)16)9(14)7(11)3-5/h2-3,8,12-14H,4H2,1H3,(H,15,16)
InChIKeyXXIQCAVBUBYRNP-UHFFFAOYSA-N
XLogP0.48
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-2-methylbenzoic acid
CID 117326537
2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid
CID 117326538
1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117303666
1-(3-chloro-4,5-difluorophenyl)-2-(methylamino)ethanol
CID 117317266
2,3-difluoro-5-(1-hydroxypropan-2-yl)benzoic acid
CID 117307716
ethane;5-[1-hydroxy-2-(methylamino)ethyl]benzene-1,3-diol
CID 143733652
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
methyl 5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethylbenzoate
CID 117347120
1-(4-fluoro-3-phenylphenyl)-2-(methylamino)ethanol
CID 117365234
2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
CID 117328293
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
1-(2-fluoro-4,5-dimethylphenyl)-2-(methylamino)ethanol
CID 84774389

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid?
The IUPAC name of 3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid (CID 117329855) is 3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid is CNCC(O)c1cc(F)c(O)c(C(=O)O)c1.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid?
The InChIKey is XXIQCAVBUBYRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4/c1-12-4-8(13)5-2-6(10(15)16)9(14)7(11)3-5/h2-3,8,12-14H,4H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid?
3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid has a molecular weight of 229.21 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid is sourced from PubChem (CID 117329855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).