(E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one

C10H6F4O — CID 166445519

IUPAC(E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one
SMILESO=C(/C=C(/F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H6F4O/c11-8(6-9(15)10(12,13)14)7-4-2-1-3-5-7/h1-6H/b8-6+
InChIKeyZGMZTXPLVKLIAG-SOFGYWHQSA-N
MW218.15 g/mol
LogP3.13
Rot. Bonds2

About (E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one

(E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one (PubChem CID 166445519) has the molecular formula C10H6F4O and a molecular weight of 218.15 g/mol. Its IUPAC name is (E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one
PubChem CID166445519
Molecular FormulaC10H6F4O
Molecular Weight218.15 g/mol
Exact Mass218.04
IUPAC Name(E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one
SMILESO=C(/C=C(/F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H6F4O/c11-8(6-9(15)10(12,13)14)7-4-2-1-3-5-7/h1-6H/b8-6+
InChIKeyZGMZTXPLVKLIAG-SOFGYWHQSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzylideneacetone
CID 637759
4-Phenyl-3-Buten-2-one
CID 15909
2,2,2-Trifluoroacetophenone
CID 9905
3-Methyl-4-phenyl-3-buten-2-one
CID 5370646
1-Penten-3-one, 4-methyl-1-phenyl-
CID 5354448
1,1,1-Trifluoro-3-phenyl-2-propanone
CID 222958
2,2,2,4'-Tetrafluoroacetophenone
CID 69564
Ethanone, 2,2,2-trifluoro-1-(3-fluorophenyl)-
CID 69723
(3E,5E)-6-phenylhexa-3,5-dien-2-one
CID 5708783
2,2-Difluoroacetophenone
CID 273286
(1E,4E)-1,5-Bis(4-(trifluoromethyl)phenyl)-1,4-pentadien-3-one
CID 5373276
2,2,3,3,4,4,4-Heptafluoro-1-phenylbutan-1-one
CID 238424

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one (CID 166445519) is (E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one is O=C(/C=C(/F)c1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one?
The InChIKey is ZGMZTXPLVKLIAG-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H6F4O/c11-8(6-9(15)10(12,13)14)7-4-2-1-3-5-7/h1-6H/b8-6+.
What are the key properties of (E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one?
(E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one has a molecular weight of 218.15 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,4-tetrafluoro-4-phenylbut-3-en-2-one is sourced from PubChem (CID 166445519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).