(E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one

C15H11BrFNO — CID 2244116

IUPAC(E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/C15H11BrFNO/c16-12-6-7-14(13(17)10-12)18-9-8-15(19)11-4-2-1-3-5-11/h1-10,18H/b9-8+
InChIKeyIEXGWTPHFQBNAJ-CMDGGOBGSA-N
MW320.16 g/mol
LogP4.40
Rot. Bonds4

About (E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one

(E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one (PubChem CID 2244116) has the molecular formula C15H11BrFNO and a molecular weight of 320.16 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one
PubChem CID2244116
Molecular FormulaC15H11BrFNO
Molecular Weight320.16 g/mol
Exact Mass319.00
IUPAC Name(E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/C15H11BrFNO/c16-12-6-7-14(13(17)10-12)18-9-8-15(19)11-4-2-1-3-5-11/h1-10,18H/b9-8+
InChIKeyIEXGWTPHFQBNAJ-CMDGGOBGSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one (CID 2244116) is (E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one is O=C(/C=C/Nc1ccc(Br)cc1F)c1ccccc1.
What is the InChIKey of (E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one?
The InChIKey is IEXGWTPHFQBNAJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H11BrFNO/c16-12-6-7-14(13(17)10-12)18-9-8-15(19)11-4-2-1-3-5-11/h1-10,18H/b9-8+.
What are the key properties of (E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one?
(E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one has a molecular weight of 320.16 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-fluoroanilino)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2244116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).