2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine

C22H12BBrCl4F6N4O2 — CID 159637993

IUPAC2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
SMILESFC(F)(F)c1ccc(-c2cc(Cl)nc(Cl)c2)nc1.FC(F)(F)c1ccc(Br)nc1.OB(O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H5Cl2F3N2.C6H3BrF3N.C5H4BCl2NO2/c12-9-3-6(4-10(13)18-9)8-2-1-7(5-17-8)11(14,15)16;7-5-2-1-4(3-11-5)6(8,9)10;7-4-1-3(6(10)11)2-5(8)9-4/h1-5H;1-3H;1-2,10-11H
InChIKeyMPZGIRCGYRWBBO-UHFFFAOYSA-N
MW710.88 g/mol
LogP7.40
Rot. Bonds2

About 2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine

2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine (PubChem CID 159637993) has the molecular formula C22H12BBrCl4F6N4O2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
PubChem CID159637993
Molecular FormulaC22H12BBrCl4F6N4O2
Molecular Weight710.88 g/mol
Exact Mass707.89
IUPAC Name2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
SMILESFC(F)(F)c1ccc(-c2cc(Cl)nc(Cl)c2)nc1.FC(F)(F)c1ccc(Br)nc1.OB(O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C11H5Cl2F3N2.C6H3BrF3N.C5H4BCl2NO2/c12-9-3-6(4-10(13)18-9)8-2-1-7(5-17-8)11(14,15)16;7-5-2-1-4(3-11-5)6(8,9)10;7-4-1-3(6(10)11)2-5(8)9-4/h1-5H;1-3H;1-2,10-11H
InChIKeyMPZGIRCGYRWBBO-UHFFFAOYSA-N
XLogP7.40
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 57.40
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'}

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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
2,4-Dichloro-6-(3-chloro-2-pyridinyl)-5-(2,4-dichloro-3-pyridinyl)-3-(4-fluoro-3-pyridinyl)pyridine
CID 141091275
2-(3-Chloro-2-pyridinyl)-3,5-difluoro-4-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridine
CID 141309324
2-Chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbonitrile;ethane;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 144826399
2-Chloro-6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
CID 157175644
2-Bromo-3-methylpyridine;3-chloro-2-methylpyridine;2-methyl-3-(trifluoromethyl)pyridine
CID 157346640
2-Chloro-6-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
CID 157502421
2-Bromo-6-tert-butylpyridine;4-bromo-2-tert-butylpyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-4-fluoropyridine;2-tert-butyl-6-fluoropyridine;2-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-6-(trifluoromethyl)pyridine;4-tert-butyl-2-(trifluoromethyl)pyridine
CID 158443990
5-Bromo-2-(trifluoromethyl)pyridine;6-chloropyridin-2-amine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;6-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 158717857
2-Chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 159249467
2,6-Dichloro-4-iodopyridine;2,6-dichloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 159289811
2-Chloro-5-(trifluoromethyl)pyridine;phenylboronic acid;2-phenyl-5-(trifluoromethyl)pyridine
CID 159343495

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The IUPAC name of 2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine (CID 159637993) is 2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine.
What is the SMILES notation for 2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The canonical SMILES for 2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine is FC(F)(F)c1ccc(-c2cc(Cl)nc(Cl)c2)nc1.FC(F)(F)c1ccc(Br)nc1.OB(O)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The InChIKey is MPZGIRCGYRWBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N2.C6H3BrF3N.C5H4BCl2NO2/c12-9-3-6(4-10(13)18-9)8-2-1-7(5-17-8)11(14,15)16;7-5-2-1-4(3-11-5)6(8,9)10;7-4-1-3(6(10)11)2-5(8)9-4/h1-5H;1-3H;1-2,10-11H.
What are the key properties of 2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine has a molecular weight of 710.88 g/mol, XLogP of 7.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine is sourced from PubChem (CID 159637993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).