3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine

C17H17ClFN — CID 134396475

IUPAC3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine
SMILESC=CCCc1c(-c2ccc(C)cc2F)cc(C)nc1Cl
InChIInChI=1S/C17H17ClFN/c1-4-5-6-14-15(10-12(3)20-17(14)18)13-8-7-11(2)9-16(13)19/h4,7-10H,1,5-6H2,2-3H3
InChIKeyBLEAYOYRAZCHDA-UHFFFAOYSA-N
MW289.78 g/mol
LogP5.28
Rot. Bonds4

About 3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine

3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine (PubChem CID 134396475) has the molecular formula C17H17ClFN and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine.

Molecular Properties

Compound Name3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine
PubChem CID134396475
Molecular FormulaC17H17ClFN
Molecular Weight289.78 g/mol
Exact Mass289.10
IUPAC Name3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine
SMILESC=CCCc1c(-c2ccc(C)cc2F)cc(C)nc1Cl
InChIInChI=1S/C17H17ClFN/c1-4-5-6-14-15(10-12(3)20-17(14)18)13-8-7-11(2)9-16(13)19/h4,7-10H,1,5-6H2,2-3H3
InChIKeyBLEAYOYRAZCHDA-UHFFFAOYSA-N
XLogP5.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.78
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine?
The IUPAC name of 3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine (CID 134396475) is 3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine.
What is the SMILES notation for 3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine?
The canonical SMILES for 3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine is C=CCCc1c(-c2ccc(C)cc2F)cc(C)nc1Cl.
What is the InChIKey of 3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine?
The InChIKey is BLEAYOYRAZCHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN/c1-4-5-6-14-15(10-12(3)20-17(14)18)13-8-7-11(2)9-16(13)19/h4,7-10H,1,5-6H2,2-3H3.
What are the key properties of 3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine?
3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine has a molecular weight of 289.78 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-2-chloro-4-(2-fluoro-4-methylphenyl)-6-methylpyridine is sourced from PubChem (CID 134396475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).