2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid

C13H19FN2O3 — CID 83207318

IUPAC2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid
SMILESCOCCN(c1ccc(F)c(N)c1C(=O)O)C(C)C
InChIInChI=1S/C13H19FN2O3/c1-8(2)16(6-7-19-3)10-5-4-9(14)12(15)11(10)13(17)18/h4-5,8H,6-7,15H2,1-3H3,(H,17,18)
InChIKeyQJUOUXFSBPUYEM-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.97
Rot. Bonds6

About 2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid

2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid (PubChem CID 83207318) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid
PubChem CID83207318
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid
SMILESCOCCN(c1ccc(F)c(N)c1C(=O)O)C(C)C
InChIInChI=1S/C13H19FN2O3/c1-8(2)16(6-7-19-3)10-5-4-9(14)12(15)11(10)13(17)18/h4-5,8H,6-7,15H2,1-3H3,(H,17,18)
InChIKeyQJUOUXFSBPUYEM-UHFFFAOYSA-N
XLogP1.97
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[butan-2-yl(ethyl)amino]-3-fluorobenzoic acid
CID 83215101
2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid
CID 83206917
2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid
CID 103339090
2-amino-6-[ethyl(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 83215018
2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid
CID 114243151
2-amino-6-[bis(2-hydroxyethyl)amino]-3-fluorobenzoic acid
CID 83215981
5-amino-2-[2-methoxyethyl(propan-2-yl)amino]benzamide
CID 82960995
methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate
CID 82961193
2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 83207069
2-amino-6-[cyclopropyl(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 83207501
2-amino-3-fluoro-6-(4-methylpentan-2-yloxy)benzoic acid
CID 83215718
2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid
CID 83206205

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid (CID 83207318) is 2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid is COCCN(c1ccc(F)c(N)c1C(=O)O)C(C)C.
What is the InChIKey of 2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid?
The InChIKey is QJUOUXFSBPUYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-8(2)16(6-7-19-3)10-5-4-9(14)12(15)11(10)13(17)18/h4-5,8H,6-7,15H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid?
2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid has a molecular weight of 270.30 g/mol, XLogP of 1.97, 6 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(propan-2-yl)amino]benzoic acid is sourced from PubChem (CID 83207318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).