3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one

C13H8BrFOS — CID 4528691

IUPAC3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)s1)c1ccc(F)cc1
InChIInChI=1S/C13H8BrFOS/c14-13-8-6-11(17-13)5-7-12(16)9-1-3-10(15)4-2-9/h1-8H
InChIKeyRECGQSMVXALTSA-UHFFFAOYSA-N
MW311.18 g/mol
LogP4.55
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one

3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 4528691) has the molecular formula C13H8BrFOS and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID4528691
Molecular FormulaC13H8BrFOS
Molecular Weight311.18 g/mol
Exact Mass309.95
IUPAC Name3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)s1)c1ccc(F)cc1
InChIInChI=1S/C13H8BrFOS/c14-13-8-6-11(17-13)5-7-12(16)9-1-3-10(15)4-2-9/h1-8H
InChIKeyRECGQSMVXALTSA-UHFFFAOYSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.55
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-Benzoylthiophene
CID 67262
2-[5-(2-Fluorobenzoyl)-2-thienyl]acetonitrile
CID 2774431
2-Phenyl-1-(2-thienyl)ethanone
CID 687090
GPR52 antagonist-1
CID 156588927
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
1-(5-Methyl-2-thienyl)-3-phenyl-2-propen-1-one
CID 5355674

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one (CID 4528691) is 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(Br)s1)c1ccc(F)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is RECGQSMVXALTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFOS/c14-13-8-6-11(17-13)5-7-12(16)9-1-3-10(15)4-2-9/h1-8H.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 311.18 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 4528691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).