5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine

C17H8Br2Cl2F3IN2 — CID 161009690

IUPAC5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine
SMILESClc1cc(I)c(Br)cn1.FC(F)(F)c1ccc(-c2cc(Cl)ncc2Br)cc1
InChIInChI=1S/C12H6BrClF3N.C5H2BrClIN/c13-10-6-18-11(14)5-9(10)7-1-3-8(4-2-7)12(15,16)17;6-3-2-9-5(7)1-4(3)8/h1-6H;1-2H
InChIKeyTWYWFBAXLITKNR-UHFFFAOYSA-N
MW654.88 g/mol
LogP8.29
Rot. Bonds1

About 5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine

5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 161009690) has the molecular formula C17H8Br2Cl2F3IN2 and a molecular weight of 654.88 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine
PubChem CID161009690
Molecular FormulaC17H8Br2Cl2F3IN2
Molecular Weight654.88 g/mol
Exact Mass651.74
IUPAC Name5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine
SMILESClc1cc(I)c(Br)cn1.FC(F)(F)c1ccc(-c2cc(Cl)ncc2Br)cc1
InChIInChI=1S/C12H6BrClF3N.C5H2BrClIN/c13-10-6-18-11(14)5-9(10)7-1-3-8(4-2-7)12(15,16)17;6-3-2-9-5(7)1-4(3)8/h1-6H;1-2H
InChIKeyTWYWFBAXLITKNR-UHFFFAOYSA-N
XLogP8.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2'-Dichloro-5,5'-dibromo-4,4'-bipyridine
CID 46220750
Pyridine, 5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]-
CID 21865191
2-Chloro-5-[phenyl-[4-(trifluoromethyl)phenyl]methyl]pyridine
CID 22748796
5'-Bromo-6-cyclopropyl-4-(4-trifluoromethylphenyl)-[2,3']bipyridinyl
CID 68691053
5'-Bromo-6-methyl-4-(4-trifluoromethylphenyl)-[2,3']bipyridinyl
CID 68692484
4-(3-Bromophenyl)-5-chloro-2-fluoropyridine
CID 69671313
4-(3-Bromo-2-fluorophenyl)-5-chloro-2-fluoropyridine
CID 69671665
5-Bromo-5'-chloro-2'-fluoro-3,4'-bipyridine
CID 69673302
2'-Chloro-4-trifluoromethyl-6-(4-trifluoromethyl-phenyl)-[2,4']bipyridinyl
CID 86615441
2'-Chloro-6-methyl-4-(4-trifluoromethylphenyl)-[2,4']bipyridinyl
CID 86615442
2'-Chloro-6-cyclopropyl-4-(4-trifluoromethylphenyl)-[2,4']bipyridinyl
CID 86615443
2'-Chloro-4-methyl-6-(4-trifluoromethylphenyl)-[2,4']bipyridinyl
CID 86615445

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine (CID 161009690) is 5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine is Clc1cc(I)c(Br)cn1.FC(F)(F)c1ccc(-c2cc(Cl)ncc2Br)cc1.
What is the InChIKey of 5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is TWYWFBAXLITKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClF3N.C5H2BrClIN/c13-10-6-18-11(14)5-9(10)7-1-3-8(4-2-7)12(15,16)17;6-3-2-9-5(7)1-4(3)8/h1-6H;1-2H.
What are the key properties of 5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine?
5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 654.88 g/mol, XLogP of 8.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-iodopyridine;5-bromo-2-chloro-4-[4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 161009690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).