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

C13H7BrF2OS — CID 8826931

IUPAC(E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)c1ccc(F)cc1F
InChIInChI=1S/C13H7BrF2OS/c14-13-6-3-9(18-13)2-5-12(17)10-4-1-8(15)7-11(10)16/h1-7H/b5-2+
InChIKeyNXOMWXAWNNEITH-GORDUTHDSA-N
MW329.17 g/mol
LogP4.68
Rot. Bonds3

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

(E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one (PubChem CID 8826931) has the molecular formula C13H7BrF2OS and a molecular weight of 329.17 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one
PubChem CID8826931
Molecular FormulaC13H7BrF2OS
Molecular Weight329.17 g/mol
Exact Mass327.94
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)s1)c1ccc(F)cc1F
InChIInChI=1S/C13H7BrF2OS/c14-13-6-3-9(18-13)2-5-12(17)10-4-1-8(15)7-11(10)16/h1-7H/b5-2+
InChIKeyNXOMWXAWNNEITH-GORDUTHDSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Phenylthiophen-2-yl)ethan-1-one
CID 4962481
2-Propen-1-one, 1-phenyl-3-(thienyl)-
CID 269618
(2E)-1-(4-bromophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
CID 5285183
1-[5-(4-Acetylphenyl)thiophen-2-yl]-2,2,2-trifluoroethanone
CID 44541231
2,2,2-Trifluoro-1-(5-phenylthiophen-2-yl)ethanone
CID 44543402
2-Propen-1-one, 1-phenyl-3-(2-thienyl)-
CID 5376088
(5-Bromo-2-thienyl)phenylmethanone
CID 298604
4-Fluorophenyl 2-thienyl ketone
CID 68479
(E)-3-(3-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 102220645
(E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 127036672
1-(2-Fluorophenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 90354796
1-[5-(4-Fluorophenyl)thiophen-2-yl]ethan-1-one
CID 2783008

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one (CID 8826931) is (E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)s1)c1ccc(F)cc1F.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
The InChIKey is NXOMWXAWNNEITH-GORDUTHDSA-N. The full InChI is InChI=1S/C13H7BrF2OS/c14-13-6-3-9(18-13)2-5-12(17)10-4-1-8(15)7-11(10)16/h1-7H/b5-2+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
(E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one has a molecular weight of 329.17 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 8826931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).