(E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one

C16H9Br2F3O — CID 122402631

IUPAC(E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1cc(Br)cc(Br)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H9Br2F3O/c17-12-6-10(7-13(18)9-12)8-14(16(19,20)21)15(22)11-4-2-1-3-5-11/h1-9H/b14-8+
InChIKeyIZJFHOWBPMGLSE-RIYZIHGNSA-N
MW434.05 g/mol
LogP6.04
Rot. Bonds3

About (E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one

(E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 122402631) has the molecular formula C16H9Br2F3O and a molecular weight of 434.05 g/mol. Its IUPAC name is (E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID122402631
Molecular FormulaC16H9Br2F3O
Molecular Weight434.05 g/mol
Exact Mass431.90
IUPAC Name(E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1cc(Br)cc(Br)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H9Br2F3O/c17-12-6-10(7-13(18)9-12)8-14(16(19,20)21)15(22)11-4-2-1-3-5-11/h1-9H/b14-8+
InChIKeyIZJFHOWBPMGLSE-RIYZIHGNSA-N
XLogP6.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.05
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-methylphenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229425
(Z)-1-(4-hydroxyphenyl)-3-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229426
(2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 126363906
2-(4-bromophenyl)-4,4,4-trifluoro-1-phenylbut-2-en-1-one
CID 71421957
(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
CID 126359991
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 2781162
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one (CID 122402631) is (E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one is O=C(/C(=C\c1cc(Br)cc(Br)c1)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is IZJFHOWBPMGLSE-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H9Br2F3O/c17-12-6-10(7-13(18)9-12)8-14(16(19,20)21)15(22)11-4-2-1-3-5-11/h1-9H/b14-8+.
What are the key properties of (E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one?
(E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 434.05 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dibromophenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 122402631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).