(E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

C13H4BrF5OS — CID 19569455

IUPAC(E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1cc(Br)cs1
InChIInChI=1S/C13H4BrF5OS/c14-5-3-8(21-4-5)7(20)2-1-6-9(15)11(17)13(19)12(18)10(6)16/h1-4H/b2-1+
InChIKeyNSOXUTYXAQONSZ-OWOJBTEDSA-N
MW383.14 g/mol
LogP5.10
Rot. Bonds3

About (E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

(E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (PubChem CID 19569455) has the molecular formula C13H4BrF5OS and a molecular weight of 383.14 g/mol. Its IUPAC name is (E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
PubChem CID19569455
Molecular FormulaC13H4BrF5OS
Molecular Weight383.14 g/mol
Exact Mass381.91
IUPAC Name(E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1cc(Br)cs1
InChIInChI=1S/C13H4BrF5OS/c14-5-3-8(21-4-5)7(20)2-1-6-9(15)11(17)13(19)12(18)10(6)16/h1-4H/b2-1+
InChIKeyNSOXUTYXAQONSZ-OWOJBTEDSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.14
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-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)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (CID 19569455) is (E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is O=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1cc(Br)cs1.
What is the InChIKey of (E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The InChIKey is NSOXUTYXAQONSZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H4BrF5OS/c14-5-3-8(21-4-5)7(20)2-1-6-9(15)11(17)13(19)12(18)10(6)16/h1-4H/b2-1+.
What are the key properties of (E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
(E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one has a molecular weight of 383.14 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromothiophen-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19569455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).