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

C13H8BrFOS — CID 7185483

IUPAC(E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc(Br)s1
InChIInChI=1S/C13H8BrFOS/c14-13-8-7-12(17-13)11(16)6-3-9-1-4-10(15)5-2-9/h1-8H/b6-3+
InChIKeyIYGPXROOLTXOKC-ZZXKWVIFSA-N
MW311.18 g/mol
LogP4.55
Rot. Bonds3

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

(E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 7185483) has the molecular formula C13H8BrFOS and a molecular weight of 311.18 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID7185483
Molecular FormulaC13H8BrFOS
Molecular Weight311.18 g/mol
Exact Mass309.95
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc(Br)s1
InChIInChI=1S/C13H8BrFOS/c14-13-8-7-12(17-13)11(16)6-3-9-1-4-10(15)5-2-9/h1-8H/b6-3+
InChIKeyIYGPXROOLTXOKC-ZZXKWVIFSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 7185483) is (E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)c1ccc(Br)s1.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is IYGPXROOLTXOKC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H8BrFOS/c14-13-8-7-12(17-13)11(16)6-3-9-1-4-10(15)5-2-9/h1-8H/b6-3+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-(5-bromothiophen-2-yl)-3-(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 (E)-1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 7185483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).