ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate

C11H11F2NO2 — CID 170795868

IUPACethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(F)nc1F
InChIInChI=1S/C11H11F2NO2/c1-2-16-10(15)5-3-4-8-6-7-9(12)14-11(8)13/h3-4,6-7H,2,5H2,1H3
InChIKeyJRSIXUFDWXFSBZ-UHFFFAOYSA-N
MW227.21 g/mol
LogP2.33
Rot. Bonds4

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

ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate (PubChem CID 170795868) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate
PubChem CID170795868
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Nameethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(F)nc1F
InChIInChI=1S/C11H11F2NO2/c1-2-16-10(15)5-3-4-8-6-7-9(12)14-11(8)13/h3-4,6-7H,2,5H2,1H3
InChIKeyJRSIXUFDWXFSBZ-UHFFFAOYSA-N
XLogP2.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,6-difluoro-3-pyridinyl)but-3-enamide
CID 170797637
ethyl 4-(2-fluoro-3-pyridinyl)but-3-enoate
CID 170795596
ethyl 4-(6-fluoro-4-methyl-3-pyridinyl)but-3-enoate
CID 170795829
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
ethyl 4-(1-hydroxynaphthalen-2-yl)but-3-enoate
CID 54022973
ethyl 4-(2-chloro-3-fluoro-4-pyridinyl)but-3-enoate
CID 170797201
3-(2,6-difluoro-3-pyridinyl)prop-2-en-1-ol
CID 169453091
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846
ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
CID 170795687
ethyl 4-(2-methyl-1,3-benzoxazol-6-yl)but-3-enoate
CID 170796348
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate?
The IUPAC name of ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate (CID 170795868) is ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate is CCOC(=O)CC=Cc1ccc(F)nc1F.
What is the InChIKey of ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate?
The InChIKey is JRSIXUFDWXFSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-2-16-10(15)5-3-4-8-6-7-9(12)14-11(8)13/h3-4,6-7H,2,5H2,1H3.
What are the key properties of ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate?
ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate has a molecular weight of 227.21 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-difluoro-3-pyridinyl)but-3-enoate is sourced from PubChem (CID 170795868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).