(E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one

C11H11F3N2O — CID 6219494

IUPAC(E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one
SMILESC/C(=C\C(=O)C(F)(F)F)NCc1ccccn1
InChIInChI=1S/C11H11F3N2O/c1-8(6-10(17)11(12,13)14)16-7-9-4-2-3-5-15-9/h2-6,16H,7H2,1H3/b8-6+
InChIKeyCABRNCJWVUBOFH-SOFGYWHQSA-N
MW244.22 g/mol
LogP2.21
Rot. Bonds4

About (E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one

(E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one (PubChem CID 6219494) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one
PubChem CID6219494
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name(E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one
SMILESC/C(=C\C(=O)C(F)(F)F)NCc1ccccn1
InChIInChI=1S/C11H11F3N2O/c1-8(6-10(17)11(12,13)14)16-7-9-4-2-3-5-15-9/h2-6,16H,7H2,1H3/b8-6+
InChIKeyCABRNCJWVUBOFH-SOFGYWHQSA-N
XLogP2.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
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)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one (CID 6219494) is (E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one is C/C(=C\C(=O)C(F)(F)F)NCc1ccccn1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one?
The InChIKey is CABRNCJWVUBOFH-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-8(6-10(17)11(12,13)14)16-7-9-4-2-3-5-15-9/h2-6,16H,7H2,1H3/b8-6+.
What are the key properties of (E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one?
(E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one has a molecular weight of 244.22 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-(pyridin-2-ylmethylamino)pent-3-en-2-one is sourced from PubChem (CID 6219494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).