5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid

C12H15FN2O3 — CID 113394278

IUPAC5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
SMILESCN(c1cc(F)c(C(=O)O)cc1N)C1CCOC1
InChIInChI=1S/C12H15FN2O3/c1-15(7-2-3-18-6-7)11-5-9(13)8(12(16)17)4-10(11)14/h4-5,7H,2-3,6,14H2,1H3,(H,16,17)
InChIKeyJTRGVDYDZIURES-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.33
Rot. Bonds3

About 5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid

5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid (PubChem CID 113394278) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
PubChem CID113394278
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
SMILESCN(c1cc(F)c(C(=O)O)cc1N)C1CCOC1
InChIInChI=1S/C12H15FN2O3/c1-15(7-2-3-18-6-7)11-5-9(13)8(12(16)17)4-10(11)14/h4-5,7H,2-3,6,14H2,1H3,(H,16,17)
InChIKeyJTRGVDYDZIURES-UHFFFAOYSA-N
XLogP1.33
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.33
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

4-fluoro-5-iodo-2-N-methyl-2-N-(oxolan-3-yl)benzene-1,2-diamine
CID 82741003
3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
CID 82739555
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
CID 82740438
5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid
CID 114947704
2-amino-5-[methyl(oxolan-3-yl)amino]benzamide
CID 82749581
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
2-fluoro-N-methyl-N-(oxolan-3-yl)-4-sulfamoylbenzamide
CID 82749561
2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63706925
2-fluoro-4-hydroxy-N-methyl-N-(oxolan-3-yl)benzamide
CID 104929947
2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 114012202
4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
CID 138001320

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid (CID 113394278) is 5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid is CN(c1cc(F)c(C(=O)O)cc1N)C1CCOC1.
What is the InChIKey of 5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid?
The InChIKey is JTRGVDYDZIURES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-15(7-2-3-18-6-7)11-5-9(13)8(12(16)17)4-10(11)14/h4-5,7H,2-3,6,14H2,1H3,(H,16,17).
What are the key properties of 5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid?
5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid is sourced from PubChem (CID 113394278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).