3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine

C9H6Cl2FN — CID 170467521

IUPAC3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine
SMILESFc1ncc(C#CCCCl)cc1Cl
InChIInChI=1S/C9H6Cl2FN/c10-4-2-1-3-7-5-8(11)9(12)13-6-7/h5-6H,2,4H2
InChIKeyOGHIWBZQKJVYLG-UHFFFAOYSA-N
MW218.06 g/mol
LogP2.85
Rot. Bonds1

About 3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine

3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine (PubChem CID 170467521) has the molecular formula C9H6Cl2FN and a molecular weight of 218.06 g/mol. Its IUPAC name is 3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine.

Molecular Properties

Compound Name3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine
PubChem CID170467521
Molecular FormulaC9H6Cl2FN
Molecular Weight218.06 g/mol
Exact Mass216.99
IUPAC Name3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine
SMILESFc1ncc(C#CCCCl)cc1Cl
InChIInChI=1S/C9H6Cl2FN/c10-4-2-1-3-7-5-8(11)9(12)13-6-7/h5-6H,2,4H2
InChIKeyOGHIWBZQKJVYLG-UHFFFAOYSA-N
XLogP2.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.06
LogP ≤ 52.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorobut-1-ynyl)-2-fluoropyridine
CID 170467288
3-bromo-5-(4-chlorobut-1-ynyl)pyridine
CID 170468722
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
CID 112554296
3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine
CID 80694312
5-(4-chlorobut-1-ynyl)-2,3-difluorophenol
CID 170467694
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene
CID 130055839
2-fluoro-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464706
1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 107885382
4-(4-chlorobut-1-ynyl)-2-fluoro-3-methylpyridine
CID 170468760
5-(4-chlorobut-1-ynyl)-1,3-difluoro-2-nitrobenzene
CID 170468380

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine?
The IUPAC name of 3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine (CID 170467521) is 3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine.
What is the SMILES notation for 3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine?
The canonical SMILES for 3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine is Fc1ncc(C#CCCCl)cc1Cl.
What is the InChIKey of 3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine?
The InChIKey is OGHIWBZQKJVYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2FN/c10-4-2-1-3-7-5-8(11)9(12)13-6-7/h5-6H,2,4H2.
What are the key properties of 3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine?
3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine has a molecular weight of 218.06 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine is sourced from PubChem (CID 170467521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).