ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate

C15H14BrFN2O2 — CID 115546383

IUPACethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate
SMILESCCOC(=O)c1cccc(Nc2ccc(Br)c(F)c2)c1N
InChIInChI=1S/C15H14BrFN2O2/c1-2-21-15(20)10-4-3-5-13(14(10)18)19-9-6-7-11(16)12(17)8-9/h3-8,19H,2,18H2,1H3
InChIKeyBYQQFGDDXNEQIT-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.09
Rot. Bonds4

About ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate

ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate (PubChem CID 115546383) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate
PubChem CID115546383
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Nameethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate
SMILESCCOC(=O)c1cccc(Nc2ccc(Br)c(F)c2)c1N
InChIInChI=1S/C15H14BrFN2O2/c1-2-21-15(20)10-4-3-5-13(14(10)18)19-9-6-7-11(16)12(17)8-9/h3-8,19H,2,18H2,1H3
InChIKeyBYQQFGDDXNEQIT-UHFFFAOYSA-N
XLogP4.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.09
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

ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate
CID 115544518
ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate
CID 115545226
ethyl 2-amino-3-(5-bromo-2-fluoroanilino)benzoate
CID 115544859
ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate
CID 107637696
2-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421
methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate
CID 102854793
2-amino-3-(3-bromo-4-methylanilino)benzoic acid
CID 113332977
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
CID 115546399
ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
ethyl 2-amino-5-(2-ethylanilino)benzoate
CID 63425437
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate?
The IUPAC name of ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate (CID 115546383) is ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate?
The canonical SMILES for ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate is CCOC(=O)c1cccc(Nc2ccc(Br)c(F)c2)c1N.
What is the InChIKey of ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate?
The InChIKey is BYQQFGDDXNEQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-2-21-15(20)10-4-3-5-13(14(10)18)19-9-6-7-11(16)12(17)8-9/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate?
ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate has a molecular weight of 353.19 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate is sourced from PubChem (CID 115546383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).