3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid

C15H15FN2O2 — CID 115934782

IUPAC3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
SMILESCCN(c1ccc(F)cc1)c1c(N)cccc1C(=O)O
InChIInChI=1S/C15H15FN2O2/c1-2-18(11-8-6-10(16)7-9-11)14-12(15(19)20)4-3-5-13(14)17/h3-9H,2,17H2,1H3,(H,19,20)
InChIKeyLKTICZROUFDIQN-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.26
Rot. Bonds4

About 3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid

3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid (PubChem CID 115934782) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
PubChem CID115934782
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
SMILESCCN(c1ccc(F)cc1)c1c(N)cccc1C(=O)O
InChIInChI=1S/C15H15FN2O2/c1-2-18(11-8-6-10(16)7-9-11)14-12(15(19)20)4-3-5-13(14)17/h3-9H,2,17H2,1H3,(H,19,20)
InChIKeyLKTICZROUFDIQN-UHFFFAOYSA-N
XLogP3.26
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate
CID 115934783
3-amino-2-(N-ethylanilino)benzamide
CID 112577869
2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid
CID 104500531
3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid
CID 115934268
2-N-ethyl-3,4-difluoro-2-N-(4-fluorophenyl)benzene-1,2-diamine
CID 62533529
2-(N-ethyl-3-fluoroanilino)-3-fluorobenzoic acid
CID 62649705
ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
CID 115934746
3-amino-2-(3-fluoro-N-methylanilino)benzoic acid
CID 112578745
3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102995981
3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid
CID 112578001
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid?
The IUPAC name of 3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid (CID 115934782) is 3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid.
What is the SMILES notation for 3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid?
The canonical SMILES for 3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid is CCN(c1ccc(F)cc1)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid?
The InChIKey is LKTICZROUFDIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-2-18(11-8-6-10(16)7-9-11)14-12(15(19)20)4-3-5-13(14)17/h3-9H,2,17H2,1H3,(H,19,20).
What are the key properties of 3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid?
3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid has a molecular weight of 274.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid is sourced from PubChem (CID 115934782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).