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

C12H12F3NO2 — CID 5389158

IUPAC(E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one
SMILESO=C(/C=C(/NCCO)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(16-6-7-17)8-10(18)9-4-2-1-3-5-9/h1-5,8,16-17H,6-7H2/b11-8+
InChIKeyVHTQLLPCPWSXGM-DHZHZOJOSA-N
MW259.23 g/mol
LogP1.90
Rot. Bonds5

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

(E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one (PubChem CID 5389158) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one
PubChem CID5389158
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name(E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one
SMILESO=C(/C=C(/NCCO)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)11(16-6-7-17)8-10(18)9-4-2-1-3-5-9/h1-5,8,16-17H,6-7H2/b11-8+
InChIKeyVHTQLLPCPWSXGM-DHZHZOJOSA-N
XLogP1.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one?
The IUPAC name of (E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one (CID 5389158) is (E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one?
The canonical SMILES for (E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one is O=C(/C=C(/NCCO)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one?
The InChIKey is VHTQLLPCPWSXGM-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)11(16-6-7-17)8-10(18)9-4-2-1-3-5-9/h1-5,8,16-17H,6-7H2/b11-8+.
What are the key properties of (E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one?
(E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one has a molecular weight of 259.23 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-(2-hydroxyethylamino)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 5389158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).