2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid

C11H14FNO3 — CID 117326538

IUPAC2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid
SMILESCNCC(O)c1cc(C(=O)O)c(F)cc1C
InChIInChI=1S/C11H14FNO3/c1-6-3-9(12)8(11(15)16)4-7(6)10(14)5-13-2/h3-4,10,13-14H,5H2,1-2H3,(H,15,16)
InChIKeyICDIUSYQXIBKBJ-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.09
Rot. Bonds4

About 2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid

2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid (PubChem CID 117326538) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid
PubChem CID117326538
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid
SMILESCNCC(O)c1cc(C(=O)O)c(F)cc1C
InChIInChI=1S/C11H14FNO3/c1-6-3-9(12)8(11(15)16)4-7(6)10(14)5-13-2/h3-4,10,13-14H,5H2,1-2H3,(H,15,16)
InChIKeyICDIUSYQXIBKBJ-UHFFFAOYSA-N
XLogP1.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-2-methylbenzoic acid
CID 117326537
2-fluoro-5-(1-hydroxyethyl)-4-methylbenzoic acid
CID 117287628
1-(2-fluoro-4,5-dimethylphenyl)-2-(methylamino)ethanol
CID 84774389
1-(4-fluoro-5-methoxy-2-methylphenyl)-2-(methylamino)ethanol
CID 84782753
1-(4-chloro-5-fluoro-2-methylphenyl)-2-(methylamino)ethanol
CID 84785782
1-(5-chloro-2-fluoro-4-methylphenyl)-2-(methylamino)ethanol
CID 84683301
3-fluoro-2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzoic acid
CID 117329855
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
1-(2,5-difluorophenyl)-2-(methylamino)ethanol
CID 60904118
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
2-fluoro-5-formyl-4-methylbenzoic acid
CID 115016078
5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid
CID 117324857

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid (CID 117326538) is 2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid is CNCC(O)c1cc(C(=O)O)c(F)cc1C.
What is the InChIKey of 2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid?
The InChIKey is ICDIUSYQXIBKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-6-3-9(12)8(11(15)16)4-7(6)10(14)5-13-2/h3-4,10,13-14H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid?
2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid has a molecular weight of 227.23 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-4-methylbenzoic acid is sourced from PubChem (CID 117326538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).