(E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide

C11H12F2N2O — CID 155778817

IUPAC(E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)NCc1cc(F)ncc1F
InChIInChI=1S/C11H12F2N2O/c1-3-7(2)11(16)15-5-8-4-10(13)14-6-9(8)12/h3-4,6H,5H2,1-2H3,(H,15,16)/b7-3+
InChIKeyIYIFYMXFCQLCLI-XVNBXDOJSA-N
MW226.23 g/mol
LogP1.94
Rot. Bonds3

About (E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide

(E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide (PubChem CID 155778817) has the molecular formula C11H12F2N2O and a molecular weight of 226.23 g/mol. Its IUPAC name is (E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide
PubChem CID155778817
Molecular FormulaC11H12F2N2O
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Name(E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)NCc1cc(F)ncc1F
InChIInChI=1S/C11H12F2N2O/c1-3-7(2)11(16)15-5-8-4-10(13)14-6-9(8)12/h3-4,6H,5H2,1-2H3,(H,15,16)/b7-3+
InChIKeyIYIFYMXFCQLCLI-XVNBXDOJSA-N
XLogP1.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide?
The IUPAC name of (E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide (CID 155778817) is (E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide is C/C=C(\C)C(=O)NCc1cc(F)ncc1F.
What is the InChIKey of (E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide?
The InChIKey is IYIFYMXFCQLCLI-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H12F2N2O/c1-3-7(2)11(16)15-5-8-4-10(13)14-6-9(8)12/h3-4,6H,5H2,1-2H3,(H,15,16)/b7-3+.
What are the key properties of (E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide?
(E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide has a molecular weight of 226.23 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide is sourced from PubChem (CID 155778817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).