(E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one

C11H11ClF3N3O — CID 15030447

IUPAC(E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
SMILESCN/C(=C\C(=O)C(F)(F)F)NCc1ccc(Cl)nc1
InChIInChI=1S/C11H11ClF3N3O/c1-16-10(4-8(19)11(13,14)15)18-6-7-2-3-9(12)17-5-7/h2-5,16,18H,6H2,1H3/b10-4+
InChIKeyJYRJQALCCULNPS-ONNFQVAWSA-N
MW293.68 g/mol
LogP2.02
Rot. Bonds5

About (E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one

(E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one (PubChem CID 15030447) has the molecular formula C11H11ClF3N3O and a molecular weight of 293.68 g/mol. Its IUPAC name is (E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
PubChem CID15030447
Molecular FormulaC11H11ClF3N3O
Molecular Weight293.68 g/mol
Exact Mass293.05
IUPAC Name(E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
SMILESCN/C(=C\C(=O)C(F)(F)F)NCc1ccc(Cl)nc1
InChIInChI=1S/C11H11ClF3N3O/c1-16-10(4-8(19)11(13,14)15)18-6-7-2-3-9(12)17-5-7/h2-5,16,18H,6H2,1H3/b10-4+
InChIKeyJYRJQALCCULNPS-ONNFQVAWSA-N
XLogP2.02
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The IUPAC name of (E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one (CID 15030447) is (E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one.
What is the SMILES notation for (E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The canonical SMILES for (E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one is CN/C(=C\C(=O)C(F)(F)F)NCc1ccc(Cl)nc1.
What is the InChIKey of (E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The InChIKey is JYRJQALCCULNPS-ONNFQVAWSA-N. The full InChI is InChI=1S/C11H11ClF3N3O/c1-16-10(4-8(19)11(13,14)15)18-6-7-2-3-9(12)17-5-7/h2-5,16,18H,6H2,1H3/b10-4+.
What are the key properties of (E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
(E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one has a molecular weight of 293.68 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(6-chloro-3-pyridinyl)methylamino]-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one is sourced from PubChem (CID 15030447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).