2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

C22H12BCl2F8IN4O2 — CID 159249467

IUPAC2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESFc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.Fc1cnc(Cl)cc1I.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C11H5ClF4N2.C6H5BF3NO2.C5H2ClFIN/c12-10-3-7(8(13)5-18-10)6-1-2-9(17-4-6)11(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;6-5-1-4(8)3(7)2-9-5/h1-5H;1-3,12-13H;1-2H
InChIKeyKVCJQHKPQLWZHG-UHFFFAOYSA-N
MW724.97 g/mol
LogP6.21
Rot. Bonds2

About 2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid

2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 159249467) has the molecular formula C22H12BCl2F8IN4O2 and a molecular weight of 724.97 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID159249467
Molecular FormulaC22H12BCl2F8IN4O2
Molecular Weight724.97 g/mol
Exact Mass723.93
IUPAC Name2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESFc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.Fc1cnc(Cl)cc1I.OB(O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C11H5ClF4N2.C6H5BF3NO2.C5H2ClFIN/c12-10-3-7(8(13)5-18-10)6-1-2-9(17-4-6)11(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;6-5-1-4(8)3(7)2-9-5/h1-5H;1-3,12-13H;1-2H
InChIKeyKVCJQHKPQLWZHG-UHFFFAOYSA-N
XLogP6.21
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate
CID 139238460
2-Chloro-3-[2-(4-fluorophenyl)-2-pyridin-2-yl-1-pyridin-3-ylethyl]pyridine
CID 11653979
2-[2,2-Bis(6-chloro-3-pyridinyl)-1-(4-fluorophenyl)ethyl]-6-[(sulfinatoamino)methyl]pyridine
CID 89610936
2-Chloro-3-[2-(4-fluorophenyl)-2-pyridin-2-yl-2-pyridin-3-ylethyl]pyridine
CID 91119135
5-(2-Chloro-4-pyridinyl)-2-fluoro-3-(3-fluoro-4-pyridinyl)pyridine
CID 91433464
2'-Chloro-5'-fluoro-6-(trifluoromethyl)-3,4'-bipyridine
CID 118008337
2-Chloro-6-fluoro-4-[6-(trifluoromethyl)pyridin-3-yl]pyridine
CID 118019838
2-Fluoro-4-[5-fluoro-6-(3-fluoro-2-pyridinyl)-3-pyridinyl]-6-(6-fluoro-2-pyridinyl)pyridine
CID 123219090
2-Chloro-5-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]pyridine
CID 123713485
5-Chloro-3-[2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-pyridinyl]-2-ethylpyridine
CID 135246845
2,4-Dichloro-6-(3-chloro-2-pyridinyl)-5-(2,4-dichloro-3-pyridinyl)-3-(4-fluoro-3-pyridinyl)pyridine
CID 141091275
5-(2-Chloro-3-pyridinyl)-2-(4-chloro-2-pyridinyl)-6-fluoro-3-(3-fluoro-2-pyridinyl)-4-pyridin-3-ylpyridine
CID 141309322

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of 2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 159249467) is 2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for 2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for 2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is Fc1cnc(Cl)cc1-c1ccc(C(F)(F)F)nc1.Fc1cnc(Cl)cc1I.OB(O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is KVCJQHKPQLWZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF4N2.C6H5BF3NO2.C5H2ClFIN/c12-10-3-7(8(13)5-18-10)6-1-2-9(17-4-6)11(14,15)16;8-6(9,10)5-2-1-4(3-11-5)7(12)13;6-5-1-4(8)3(7)2-9-5/h1-5H;1-3,12-13H;1-2H.
What are the key properties of 2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid?
2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 724.97 g/mol, XLogP of 6.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 159249467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).