2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid

C12H17FN2O4 — CID 114243151

IUPAC2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid
SMILESCN(CCOCCO)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C12H17FN2O4/c1-15(4-6-19-7-5-16)9-3-2-8(13)11(14)10(9)12(17)18/h2-3,16H,4-7,14H2,1H3,(H,17,18)
InChIKeyBWGNFHCLFUHXAC-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.55
Rot. Bonds7

About 2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid

2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid (PubChem CID 114243151) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid
PubChem CID114243151
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid
SMILESCN(CCOCCO)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C12H17FN2O4/c1-15(4-6-19-7-5-16)9-3-2-8(13)11(14)10(9)12(17)18/h2-3,16H,4-7,14H2,1H3,(H,17,18)
InChIKeyBWGNFHCLFUHXAC-UHFFFAOYSA-N
XLogP0.55
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid (CID 114243151) is 2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid is CN(CCOCCO)c1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid?
The InChIKey is BWGNFHCLFUHXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-15(4-6-19-7-5-16)9-3-2-8(13)11(14)10(9)12(17)18/h2-3,16H,4-7,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid?
2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid has a molecular weight of 272.28 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid is sourced from PubChem (CID 114243151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).