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

C10H7F3O — CID 6006052

IUPAC(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKeyADEYYFREIBSWFP-VOTSOKGWSA-N
MW200.16 g/mol
LogP2.83
Rot. Bonds2

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

(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one (PubChem CID 6006052) has the molecular formula C10H7F3O and a molecular weight of 200.16 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
PubChem CID6006052
Molecular FormulaC10H7F3O
Molecular Weight200.16 g/mol
Exact Mass200.04
IUPAC Name(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKeyADEYYFREIBSWFP-VOTSOKGWSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one (CID 6006052) is (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one is O=C(/C=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
The InChIKey is ADEYYFREIBSWFP-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H7F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+.
What are the key properties of (E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one?
(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one has a molecular weight of 200.16 g/mol, XLogP of 2.83, 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-trifluoro-4-phenylbut-3-en-2-one is sourced from PubChem (CID 6006052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).