(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione

C17H11F3O2 — CID 126359991

IUPAC(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
SMILESO=C(/C(=C/c1ccccc1)C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H11F3O2/c18-17(19,20)16(22)14(11-12-7-3-1-4-8-12)15(21)13-9-5-2-6-10-13/h1-11H/b14-11-
InChIKeyGXUZQXSVSHLXJO-KAMYIIQDSA-N
MW304.27 g/mol
LogP4.08
Rot. Bonds4

About (2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione

(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione (PubChem CID 126359991) has the molecular formula C17H11F3O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
PubChem CID126359991
Molecular FormulaC17H11F3O2
Molecular Weight304.27 g/mol
Exact Mass304.07
IUPAC Name(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
SMILESO=C(/C(=C/c1ccccc1)C(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H11F3O2/c18-17(19,20)16(22)14(11-12-7-3-1-4-8-12)15(21)13-9-5-2-6-10-13/h1-11H/b14-11-
InChIKeyGXUZQXSVSHLXJO-KAMYIIQDSA-N
XLogP4.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 126363906
(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
CID 9467692
(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione
CID 126370205
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 2781162
(E)-2-benzoyl-N,3-diphenylprop-2-enamide
CID 9448914
(Z)-1-(4-hydroxyphenyl)-3-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229426
(Z)-3-(4-methylphenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229425
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
CID 5388565
[(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl] benzoate
CID 6383558
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione?
The IUPAC name of (2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione (CID 126359991) is (2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione.
What is the SMILES notation for (2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione?
The canonical SMILES for (2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione is O=C(/C(=C/c1ccccc1)C(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione?
The InChIKey is GXUZQXSVSHLXJO-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H11F3O2/c18-17(19,20)16(22)14(11-12-7-3-1-4-8-12)15(21)13-9-5-2-6-10-13/h1-11H/b14-11-.
What are the key properties of (2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione?
(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione has a molecular weight of 304.27 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione is sourced from PubChem (CID 126359991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).