2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid

C13H17FN2O3 — CID 103339090

IUPAC2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(CCOC)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-6-16(7-8-19-2)10-5-4-9(14)12(15)11(10)13(17)18/h3-5H,1,6-8,15H2,2H3,(H,17,18)
InChIKeyLCJPQASWWKJHQB-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.74
Rot. Bonds7

About 2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid

2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid (PubChem CID 103339090) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid
PubChem CID103339090
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(CCOC)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-6-16(7-8-19-2)10-5-4-9(14)12(15)11(10)13(17)18/h3-5H,1,6-8,15H2,2H3,(H,17,18)
InChIKeyLCJPQASWWKJHQB-UHFFFAOYSA-N
XLogP1.74
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid (CID 103339090) is 2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid is C=CCN(CCOC)c1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid?
The InChIKey is LCJPQASWWKJHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-6-16(7-8-19-2)10-5-4-9(14)12(15)11(10)13(17)18/h3-5H,1,6-8,15H2,2H3,(H,17,18).
What are the key properties of 2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid?
2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid is sourced from PubChem (CID 103339090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).