2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine

C14H12BrClIN — CID 103222629

IUPAC2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine
SMILESCc1cccnc1CC(Br)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H12BrClIN/c1-9-3-2-6-18-14(9)8-11(15)10-4-5-13(17)12(16)7-10/h2-7,11H,8H2,1H3
InChIKeyTVHOIVVDULZDOQ-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.33
Rot. Bonds3

About 2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine

2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine (PubChem CID 103222629) has the molecular formula C14H12BrClIN and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine
PubChem CID103222629
Molecular FormulaC14H12BrClIN
Molecular Weight436.52 g/mol
Exact Mass434.89
IUPAC Name2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine
SMILESCc1cccnc1CC(Br)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H12BrClIN/c1-9-3-2-6-18-14(9)8-11(15)10-4-5-13(17)12(16)7-10/h2-7,11H,8H2,1H3
InChIKeyTVHOIVVDULZDOQ-UHFFFAOYSA-N
XLogP5.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine?
The IUPAC name of 2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine (CID 103222629) is 2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine.
What is the SMILES notation for 2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine?
The canonical SMILES for 2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine is Cc1cccnc1CC(Br)c1ccc(I)c(Cl)c1.
What is the InChIKey of 2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine?
The InChIKey is TVHOIVVDULZDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClIN/c1-9-3-2-6-18-14(9)8-11(15)10-4-5-13(17)12(16)7-10/h2-7,11H,8H2,1H3.
What are the key properties of 2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine?
2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine has a molecular weight of 436.52 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3-chloro-4-iodophenyl)ethyl]-3-methylpyridine is sourced from PubChem (CID 103222629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).