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

C14H16F3NO — CID 102444899

IUPAC(E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
SMILESCCN(/C=C(/C(=O)C(F)(F)F)c1ccccc1)CC
InChIInChI=1S/C14H16F3NO/c1-3-18(4-2)10-12(13(19)14(15,16)17)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+
InChIKeyGQKBWYJKWCUTGH-ZRDIBKRKSA-N
MW271.28 g/mol
LogP3.50
Rot. Bonds5

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

(E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one (PubChem CID 102444899) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is (E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
PubChem CID102444899
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name(E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
SMILESCCN(/C=C(/C(=O)C(F)(F)F)c1ccccc1)CC
InChIInChI=1S/C14H16F3NO/c1-3-18(4-2)10-12(13(19)14(15,16)17)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+
InChIKeyGQKBWYJKWCUTGH-ZRDIBKRKSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The IUPAC name of (E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one (CID 102444899) is (E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The canonical SMILES for (E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one is CCN(/C=C(/C(=O)C(F)(F)F)c1ccccc1)CC.
What is the InChIKey of (E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
The InChIKey is GQKBWYJKWCUTGH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-3-18(4-2)10-12(13(19)14(15,16)17)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+.
What are the key properties of (E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one?
(E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one has a molecular weight of 271.28 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(diethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one is sourced from PubChem (CID 102444899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).