2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid

C22H16BCl2F2IN2O2 — CID 157208464

IUPAC2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid
SMILESClc1cc(I)ccn1.Fc1cccc(-c2ccnc(Cl)c2)c1.OB(O)c1cccc(F)c1
InChIInChI=1S/C11H7ClFN.C6H6BFO2.C5H3ClIN/c12-11-7-9(4-5-14-11)8-2-1-3-10(13)6-8;8-6-3-1-2-5(4-6)7(9)10;6-5-3-4(7)1-2-8-5/h1-7H;1-4,9-10H;1-3H
InChIKeyARPWARGVLCTEKD-UHFFFAOYSA-N
MW587.00 g/mol
LogP5.39
Rot. Bonds2

About 2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid

2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid (PubChem CID 157208464) has the molecular formula C22H16BCl2F2IN2O2 and a molecular weight of 587.00 g/mol. Its IUPAC name is 2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid.

Molecular Properties

Compound Name2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid
PubChem CID157208464
Molecular FormulaC22H16BCl2F2IN2O2
Molecular Weight587.00 g/mol
Exact Mass585.97
IUPAC Name2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid
SMILESClc1cc(I)ccn1.Fc1cccc(-c2ccnc(Cl)c2)c1.OB(O)c1cccc(F)c1
InChIInChI=1S/C11H7ClFN.C6H6BFO2.C5H3ClIN/c12-11-7-9(4-5-14-11)8-2-1-3-10(13)6-8;8-6-3-1-2-5(4-6)7(9)10;6-5-3-4(7)1-2-8-5/h1-7H;1-4,9-10H;1-3H
InChIKeyARPWARGVLCTEKD-UHFFFAOYSA-N
XLogP5.39
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.00
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[Bis-(4-chloro-phenyl)-fluoro-methyl]-pyridine
CID 44356402
3-[1-[3-chloro-5-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]-2-methylprop-1-enyl]pyridine
CID 122451518
1,3-Di(4-pyridyl)-2,4-di(4-iodiotetrafluorophenyl)cyclobutane
CID 129735486
1-(3,5-dichloropyridin-4-yl)-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine
CID 46997511
2-Chloro-3-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridine
CID 11567286
2-Chloro-3-[2-(4-fluorophenyl)-2-pyridin-2-yl-1-pyridin-3-ylethyl]pyridine
CID 11653979
2-Chloro-5-[3-fluoro-4-(4-hexylphenyl)phenyl]pyridine
CID 19765435
2-Chloro-5-[3-fluoro-4-(4-heptylphenyl)phenyl]pyridine
CID 19765564
2-Chloro-5-[4-(4-ethylphenyl)-3-fluorophenyl]pyridine
CID 19765578
2-Chloro-5-[3-fluoro-4-(4-propylphenyl)phenyl]pyridine
CID 19765604
5-[4-(4-Butylphenyl)-3-fluorophenyl]-2-chloropyridine
CID 19765643
2-Chloro-5-[3-fluoro-4-(4-pentylphenyl)phenyl]pyridine
CID 19765712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid?
The IUPAC name of 2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid (CID 157208464) is 2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid.
What is the SMILES notation for 2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid?
The canonical SMILES for 2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid is Clc1cc(I)ccn1.Fc1cccc(-c2ccnc(Cl)c2)c1.OB(O)c1cccc(F)c1.
What is the InChIKey of 2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid?
The InChIKey is ARPWARGVLCTEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN.C6H6BFO2.C5H3ClIN/c12-11-7-9(4-5-14-11)8-2-1-3-10(13)6-8;8-6-3-1-2-5(4-6)7(9)10;6-5-3-4(7)1-2-8-5/h1-7H;1-4,9-10H;1-3H.
What are the key properties of 2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid?
2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid has a molecular weight of 587.00 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-fluorophenyl)pyridine;2-chloro-4-iodopyridine;(3-fluorophenyl)boronic acid is sourced from PubChem (CID 157208464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).