4-(2,6-difluoro-3-pyridinyl)but-3-enamide

C9H8F2N2O — CID 170797637

IUPAC4-(2,6-difluoro-3-pyridinyl)but-3-enamide
SMILESNC(=O)CC=Cc1ccc(F)nc1F
InChIInChI=1S/C9H8F2N2O/c10-7-5-4-6(9(11)13-7)2-1-3-8(12)14/h1-2,4-5H,3H2,(H2,12,14)
InChIKeyGIQCVUCOJIHNSG-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.25
Rot. Bonds3

About 4-(2,6-difluoro-3-pyridinyl)but-3-enamide

4-(2,6-difluoro-3-pyridinyl)but-3-enamide (PubChem CID 170797637) has the molecular formula C9H8F2N2O and a molecular weight of 198.17 g/mol. Its IUPAC name is 4-(2,6-difluoro-3-pyridinyl)but-3-enamide.

Molecular Properties

Compound Name4-(2,6-difluoro-3-pyridinyl)but-3-enamide
PubChem CID170797637
Molecular FormulaC9H8F2N2O
Molecular Weight198.17 g/mol
Exact Mass198.06
IUPAC Name4-(2,6-difluoro-3-pyridinyl)but-3-enamide
SMILESNC(=O)CC=Cc1ccc(F)nc1F
InChIInChI=1S/C9H8F2N2O/c10-7-5-4-6(9(11)13-7)2-1-3-8(12)14/h1-2,4-5H,3H2,(H2,12,14)
InChIKeyGIQCVUCOJIHNSG-UHFFFAOYSA-N
XLogP1.25
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoro-3-pyridinyl)but-3-enamide?
The IUPAC name of 4-(2,6-difluoro-3-pyridinyl)but-3-enamide (CID 170797637) is 4-(2,6-difluoro-3-pyridinyl)but-3-enamide.
What is the SMILES notation for 4-(2,6-difluoro-3-pyridinyl)but-3-enamide?
The canonical SMILES for 4-(2,6-difluoro-3-pyridinyl)but-3-enamide is NC(=O)CC=Cc1ccc(F)nc1F.
What is the InChIKey of 4-(2,6-difluoro-3-pyridinyl)but-3-enamide?
The InChIKey is GIQCVUCOJIHNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O/c10-7-5-4-6(9(11)13-7)2-1-3-8(12)14/h1-2,4-5H,3H2,(H2,12,14).
What are the key properties of 4-(2,6-difluoro-3-pyridinyl)but-3-enamide?
4-(2,6-difluoro-3-pyridinyl)but-3-enamide has a molecular weight of 198.17 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoro-3-pyridinyl)but-3-enamide is sourced from PubChem (CID 170797637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).