(E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one

C14H14F3NO — CID 14661242

IUPAC(E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one
SMILESO=C(/C=C(\c1ccccc1)N1CCCC1)C(F)(F)F
InChIInChI=1S/C14H14F3NO/c15-14(16,17)13(19)10-12(18-8-4-5-9-18)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2/b12-10+
InChIKeyLNOXKRUCQALOMX-ZRDIBKRKSA-N
MW269.27 g/mol
LogP3.25
Rot. Bonds3

About (E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one

(E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one (PubChem CID 14661242) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one
PubChem CID14661242
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name(E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one
SMILESO=C(/C=C(\c1ccccc1)N1CCCC1)C(F)(F)F
InChIInChI=1S/C14H14F3NO/c15-14(16,17)13(19)10-12(18-8-4-5-9-18)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2/b12-10+
InChIKeyLNOXKRUCQALOMX-ZRDIBKRKSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.25
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)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one (CID 14661242) is (E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one is O=C(/C=C(\c1ccccc1)N1CCCC1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one?
The InChIKey is LNOXKRUCQALOMX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H14F3NO/c15-14(16,17)13(19)10-12(18-8-4-5-9-18)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2/b12-10+.
What are the key properties of (E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one?
(E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one has a molecular weight of 269.27 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-phenyl-4-pyrrolidin-1-ylbut-3-en-2-one is sourced from PubChem (CID 14661242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).