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

C13H7Br2FOS — CID 19551200

IUPAC(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)c(Br)s1)c1ccc(F)cc1
InChIInChI=1S/C13H7Br2FOS/c14-11-7-10(18-13(11)15)5-6-12(17)8-1-3-9(16)4-2-8/h1-7H/b6-5+
InChIKeyLQBBCMNDRSORLL-AATRIKPKSA-N
MW390.07 g/mol
LogP5.31
Rot. Bonds3

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

(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 19551200) has the molecular formula C13H7Br2FOS and a molecular weight of 390.07 g/mol. Its IUPAC name is (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID19551200
Molecular FormulaC13H7Br2FOS
Molecular Weight390.07 g/mol
Exact Mass387.86
IUPAC Name(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)c(Br)s1)c1ccc(F)cc1
InChIInChI=1S/C13H7Br2FOS/c14-11-7-10(18-13(11)15)5-6-12(17)8-1-3-9(16)4-2-8/h1-7H/b6-5+
InChIKeyLQBBCMNDRSORLL-AATRIKPKSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.07
LogP ≤ 55.31
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

(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557336
(E)-3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 6141148
(E)-3-(4,5-dibromothiophen-2-yl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571019
(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19568997
(E)-1-(4-bromothiophen-2-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19569577
tert-butyl 3-(4,5-dibromothiophen-2-yl)prop-2-enoate
CID 67205495
(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707388
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238
(E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 75407857
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
(Z)-1-(4-fluorophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 11550283
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515038

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one (CID 19551200) is (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cc(Br)c(Br)s1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is LQBBCMNDRSORLL-AATRIKPKSA-N. The full InChI is InChI=1S/C13H7Br2FOS/c14-11-7-10(18-13(11)15)5-6-12(17)8-1-3-9(16)4-2-8/h1-7H/b6-5+.
What are the key properties of (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 390.07 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dibromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19551200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).