3-(4-chlorobut-1-enyl)-2,6-difluoropyridine

C9H8ClF2N — CID 170498887

IUPAC3-(4-chlorobut-1-enyl)-2,6-difluoropyridine
SMILESFc1ccc(C=CCCCl)c(F)n1
InChIInChI=1S/C9H8ClF2N/c10-6-2-1-3-7-4-5-8(11)13-9(7)12/h1,3-5H,2,6H2
InChIKeyXBWTVFAXKIHSKH-UHFFFAOYSA-N
MW203.62 g/mol
LogP3.00
Rot. Bonds3

About 3-(4-chlorobut-1-enyl)-2,6-difluoropyridine

3-(4-chlorobut-1-enyl)-2,6-difluoropyridine (PubChem CID 170498887) has the molecular formula C9H8ClF2N and a molecular weight of 203.62 g/mol. Its IUPAC name is 3-(4-chlorobut-1-enyl)-2,6-difluoropyridine.

Molecular Properties

Compound Name3-(4-chlorobut-1-enyl)-2,6-difluoropyridine
PubChem CID170498887
Molecular FormulaC9H8ClF2N
Molecular Weight203.62 g/mol
Exact Mass203.03
IUPAC Name3-(4-chlorobut-1-enyl)-2,6-difluoropyridine
SMILESFc1ccc(C=CCCCl)c(F)n1
InChIInChI=1S/C9H8ClF2N/c10-6-2-1-3-7-4-5-8(11)13-9(7)12/h1,3-5H,2,6H2
InChIKeyXBWTVFAXKIHSKH-UHFFFAOYSA-N
XLogP3.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.62
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-chlorobut-1-enyl)-2,6-difluoropyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-enyl)-2,6-difluoropyridine?
The IUPAC name of 3-(4-chlorobut-1-enyl)-2,6-difluoropyridine (CID 170498887) is 3-(4-chlorobut-1-enyl)-2,6-difluoropyridine.
What is the SMILES notation for 3-(4-chlorobut-1-enyl)-2,6-difluoropyridine?
The canonical SMILES for 3-(4-chlorobut-1-enyl)-2,6-difluoropyridine is Fc1ccc(C=CCCCl)c(F)n1.
What is the InChIKey of 3-(4-chlorobut-1-enyl)-2,6-difluoropyridine?
The InChIKey is XBWTVFAXKIHSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2N/c10-6-2-1-3-7-4-5-8(11)13-9(7)12/h1,3-5H,2,6H2.
What are the key properties of 3-(4-chlorobut-1-enyl)-2,6-difluoropyridine?
3-(4-chlorobut-1-enyl)-2,6-difluoropyridine has a molecular weight of 203.62 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-enyl)-2,6-difluoropyridine is sourced from PubChem (CID 170498887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).