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

C15H14BrFN2O2 — CID 61305981

IUPACethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(Br)cc2F)c(N)c1
InChIInChI=1S/C15H14BrFN2O2/c1-2-21-15(20)9-3-5-14(12(18)7-9)19-13-6-4-10(16)8-11(13)17/h3-8,19H,2,18H2,1H3
InChIKeyJFVDLFFOHPTFLC-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.09
Rot. Bonds4

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

ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate (PubChem CID 61305981) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
PubChem CID61305981
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Nameethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(Br)cc2F)c(N)c1
InChIInChI=1S/C15H14BrFN2O2/c1-2-21-15(20)9-3-5-14(12(18)7-9)19-13-6-4-10(16)8-11(13)17/h3-8,19H,2,18H2,1H3
InChIKeyJFVDLFFOHPTFLC-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'}

Analyze ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305796
ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
CID 63423306
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate
CID 61306739
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
3-amino-N-(4-bromo-2-fluorophenyl)-4-ethoxybenzamide
CID 61090839
(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 4-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 82778304
ethyl 4-amino-3-(2,5-difluoroanilino)benzoate
CID 82776005
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate?
The IUPAC name of ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate (CID 61305981) is ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate is CCOC(=O)c1ccc(Nc2ccc(Br)cc2F)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate?
The InChIKey is JFVDLFFOHPTFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-2-21-15(20)9-3-5-14(12(18)7-9)19-13-6-4-10(16)8-11(13)17/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate?
ethyl 3-amino-4-(4-bromo-2-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 3-amino-4-(4-bromo-2-fluoroanilino)benzoate is sourced from PubChem (CID 61305981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).