2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine

C22H16BBrCl2F2N2O2 — CID 162025173

IUPAC2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine
SMILESBrc1ccccn1.Fc1cc(Cl)ccc1-c1ccccn1.OB(O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H7ClFN.C6H5BClFO2.C5H4BrN/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-4-1-2-5(7(10)11)6(9)3-4;6-5-3-1-2-4-7-5/h1-7H;1-3,10-11H;1-4H
InChIKeyYVGVPMAIPWOANH-UHFFFAOYSA-N
MW540.00 g/mol
LogP5.54
Rot. Bonds2

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

2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine (PubChem CID 162025173) has the molecular formula C22H16BBrCl2F2N2O2 and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine.

Molecular Properties

Compound Name2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine
PubChem CID162025173
Molecular FormulaC22H16BBrCl2F2N2O2
Molecular Weight540.00 g/mol
Exact Mass537.98
IUPAC Name2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine
SMILESBrc1ccccn1.Fc1cc(Cl)ccc1-c1ccccn1.OB(O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H7ClFN.C6H5BClFO2.C5H4BrN/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-4-1-2-5(7(10)11)6(9)3-4;6-5-3-1-2-4-7-5/h1-7H;1-3,10-11H;1-4H
InChIKeyYVGVPMAIPWOANH-UHFFFAOYSA-N
XLogP5.54
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.00
LogP ≤ 55.54
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'}

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Related Compounds

6-(4-Bromophenyl)-4-(3-chlorophenyl)-2,2'-bipyridine
CID 139238579
5-Bromo-2-(4-chloro-3-fluorophenyl)pyridine
CID 15135237
2-(4-Chlorophenyl)-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 57181978
4-[[4-(4-Chlorophenyl)piperidin-1-yl]methyl]-2-(4-fluorophenyl)pyridine
CID 57196190
N-[(2-bromopyridin-3-yl)methyl]-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920181
4-[3-(4-Bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine
CID 66666528
2-(4-chlorophenyl)-4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyridine
CID 70353103
4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-(4-fluorophenyl)pyridine
CID 70353174
(NE)-N-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-(2-methyl-4-pyridinyl)propylidene]hydroxylamine
CID 87096890
(NZ)-N-[1-(4-bromophenyl)-1-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-2-ylidene]hydroxylamine
CID 87096987
3-[2-(4-Chlorophenyl)-1-(4-fluorophenyl)-2-pyridin-4-ylethyl]pyridine
CID 90926194
4-Bromo-2-[(4-chloro-3-fluorophenyl)methyl]pyridine
CID 121264299

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine?
The IUPAC name of 2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine (CID 162025173) is 2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine.
What is the SMILES notation for 2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine?
The canonical SMILES for 2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine is Brc1ccccn1.Fc1cc(Cl)ccc1-c1ccccn1.OB(O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine?
The InChIKey is YVGVPMAIPWOANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN.C6H5BClFO2.C5H4BrN/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-4-1-2-5(7(10)11)6(9)3-4;6-5-3-1-2-4-7-5/h1-7H;1-3,10-11H;1-4H.
What are the key properties of 2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine?
2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine has a molecular weight of 540.00 g/mol, XLogP of 5.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;(4-chloro-2-fluorophenyl)boronic acid;2-(4-chloro-2-fluorophenyl)pyridine is sourced from PubChem (CID 162025173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).