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

C9H6BrClFN — CID 170465819

IUPAC3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine
SMILESFc1cnc(Cl)c(C#CCCBr)c1
InChIInChI=1S/C9H6BrClFN/c10-4-2-1-3-7-5-8(12)6-13-9(7)11/h5-6H,2,4H2
InChIKeyBDUHUUAAWNHEBC-UHFFFAOYSA-N
MW262.51 g/mol
LogP3.01
Rot. Bonds1

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

3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine (PubChem CID 170465819) has the molecular formula C9H6BrClFN and a molecular weight of 262.51 g/mol. Its IUPAC name is 3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine.

Molecular Properties

Compound Name3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine
PubChem CID170465819
Molecular FormulaC9H6BrClFN
Molecular Weight262.51 g/mol
Exact Mass260.94
IUPAC Name3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine
SMILESFc1cnc(Cl)c(C#CCCBr)c1
InChIInChI=1S/C9H6BrClFN/c10-4-2-1-3-7-5-8(12)6-13-9(7)11/h5-6H,2,4H2
InChIKeyBDUHUUAAWNHEBC-UHFFFAOYSA-N
XLogP3.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.51
LogP ≤ 53.01
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'}

Analyze 3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine 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

3-(4-bromobut-1-ynyl)-2,5-dichloropyridine
CID 170465817
4-(2-chloro-5-fluoro-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170464044
2-(2-chloro-5-fluoro-3-pyridinyl)ethynyl-trimethylsilane
CID 170905430
3-(4-bromobut-1-ynyl)-2-chloropyridine
CID 170465544
4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine
CID 170467159
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432
5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine
CID 170466692
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771
1-(4-bromobut-1-ynyl)-3,5-difluoro-2-nitrobenzene
CID 170466752
4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
CID 170467136
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
3-(4-bromobut-1-ynyl)-4-chloroaniline
CID 170465757

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine?
The IUPAC name of 3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine (CID 170465819) is 3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine.
What is the SMILES notation for 3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine?
The canonical SMILES for 3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine is Fc1cnc(Cl)c(C#CCCBr)c1.
What is the InChIKey of 3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine?
The InChIKey is BDUHUUAAWNHEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN/c10-4-2-1-3-7-5-8(12)6-13-9(7)11/h5-6H,2,4H2.
What are the key properties of 3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine?
3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine has a molecular weight of 262.51 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine is sourced from PubChem (CID 170465819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).