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

C13H9BrFNOS — CID 2210642

IUPAC(E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Br)cc1F)c1cccs1
InChIInChI=1S/C13H9BrFNOS/c14-9-3-4-11(10(15)8-9)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H/b6-5+
InChIKeyMEUITMQIYLGTIX-AATRIKPKSA-N
MW326.19 g/mol
LogP4.46
Rot. Bonds4

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

(E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 2210642) has the molecular formula C13H9BrFNOS and a molecular weight of 326.19 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID2210642
Molecular FormulaC13H9BrFNOS
Molecular Weight326.19 g/mol
Exact Mass324.96
IUPAC Name(E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Br)cc1F)c1cccs1
InChIInChI=1S/C13H9BrFNOS/c14-9-3-4-11(10(15)8-9)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H/b6-5+
InChIKeyMEUITMQIYLGTIX-AATRIKPKSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tibrofan
CID 27448
N-(4-bromophenyl)thiophene-2-carboxamide
CID 531926
3-[(4-Fluoro-3-methylphenyl)amino]-1-(2-thienyl)-2-propen-1-one
CID 2211284
N-(4-bromophenyl)-5-methylthiophene-3-carboxamide
CID 2970340
3-[(3-Fluorophenyl)amino]-1-(2-thienyl)-2-propen-1-one
CID 5731334
3-(4-Fluoroanilino)-1-(2-thienyl)-1-propanone
CID 580120
3-[(4-Fluorophenyl)amino]-1-(2-thienyl)-2-propen-1-one
CID 2204617
3-[(3,4-Difluorophenyl)amino]-1-(2-thienyl)-2-propen-1-one
CID 2210533
3-[(2,4-Difluorophenyl)amino]-1-(2-thienyl)-2-propen-1-one
CID 2210693
3-[(2-Fluorophenyl)amino]-1-(2-thienyl)-2-propen-1-one
CID 2212375
2-(4-Bromoanilino)-1-(5-bromothiophen-2-yl)ethanone
CID 3648468
N-(3-bromophenyl)thiophene-2-carboxamide
CID 743465

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one (CID 2210642) is (E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/Nc1ccc(Br)cc1F)c1cccs1.
What is the InChIKey of (E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is MEUITMQIYLGTIX-AATRIKPKSA-N. The full InChI is InChI=1S/C13H9BrFNOS/c14-9-3-4-11(10(15)8-9)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H/b6-5+.
What are the key properties of (E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 326.19 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-fluoroanilino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 2210642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).