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

C15H15FN2O2 — CID 104500531

IUPAC2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid
SMILESCCN(c1ccc(F)cc1)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C15H15FN2O2/c1-2-18(11-5-3-10(16)4-6-11)12-7-8-13(15(19)20)14(17)9-12/h3-9H,2,17H2,1H3,(H,19,20)
InChIKeyQZSVXIQPSZGIHI-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.26
Rot. Bonds4

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

2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid (PubChem CID 104500531) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid
PubChem CID104500531
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid
SMILESCCN(c1ccc(F)cc1)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C15H15FN2O2/c1-2-18(11-5-3-10(16)4-6-11)12-7-8-13(15(19)20)14(17)9-12/h3-9H,2,17H2,1H3,(H,19,20)
InChIKeyQZSVXIQPSZGIHI-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

3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
CID 115934782
2-amino-4-(N-ethyl-2-methylanilino)benzoic acid
CID 104500134
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 104500358
2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid
CID 102995966
2-amino-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 104500429
2-amino-4-[cyclopropyl(ethyl)amino]benzoic acid
CID 104500225
2-amino-4-[ethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 104500467
1-[2-amino-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanone
CID 104528417
2-amino-4-[cyclopentyl(ethyl)amino]benzoic acid
CID 113419729
4-(N-ethyl-2-fluoroanilino)-2-methylbenzoic acid
CID 62135800
2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid
CID 104500433
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 113419723

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid?
The IUPAC name of 2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid (CID 104500531) is 2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid.
What is the SMILES notation for 2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid?
The canonical SMILES for 2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid is CCN(c1ccc(F)cc1)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid?
The InChIKey is QZSVXIQPSZGIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-2-18(11-5-3-10(16)4-6-11)12-7-8-13(15(19)20)14(17)9-12/h3-9H,2,17H2,1H3,(H,19,20).
What are the key properties of 2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid?
2-amino-4-(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 2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid is sourced from PubChem (CID 104500531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).