2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine

C14H13BrIN — CID 66454437

IUPAC2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine
SMILESCc1ccc(CC(Br)c2cccc(I)c2)nc1
InChIInChI=1S/C14H13BrIN/c1-10-5-6-13(17-9-10)8-14(15)11-3-2-4-12(16)7-11/h2-7,9,14H,8H2,1H3
InChIKeyOTPNBBDXQJKAPN-UHFFFAOYSA-N
MW402.07 g/mol
LogP4.67
Rot. Bonds3

About 2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine

2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine (PubChem CID 66454437) has the molecular formula C14H13BrIN and a molecular weight of 402.07 g/mol. Its IUPAC name is 2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine
PubChem CID66454437
Molecular FormulaC14H13BrIN
Molecular Weight402.07 g/mol
Exact Mass400.93
IUPAC Name2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine
SMILESCc1ccc(CC(Br)c2cccc(I)c2)nc1
InChIInChI=1S/C14H13BrIN/c1-10-5-6-13(17-9-10)8-14(15)11-3-2-4-12(16)7-11/h2-7,9,14H,8H2,1H3
InChIKeyOTPNBBDXQJKAPN-UHFFFAOYSA-N
XLogP4.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.07
LogP ≤ 54.67
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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Related Compounds

2-[2-bromo-2-(3,4-dichlorophenyl)ethyl]-5-methylpyridine
CID 66455303
2-[2-bromo-2-(5-iodothiophen-3-yl)ethyl]-5-methylpyridine
CID 79690130
2-[2-bromo-2-(3-bromo-4-chlorophenyl)ethyl]-5-methylpyridine
CID 107995683
2-[2-bromo-2-(4-chlorophenyl)ethyl]-5-methylpyridine
CID 66453360
2-[2-bromo-2-(4-fluorophenyl)ethyl]-5-methylpyridine
CID 66455091
2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine
CID 66455523
2-[2-bromo-2-(2-chlorophenyl)ethyl]-5-methylpyridine
CID 66452495
2-[2-bromo-2-(2-bromo-6-fluorophenyl)ethyl]-5-methylpyridine
CID 114561365
1-(4-iodophenyl)-2-(5-methyl-2-pyridinyl)ethanol
CID 66460323
1-(3-iodophenyl)-2-(4-methylphenyl)ethanol
CID 63017729
2-(5-methyl-2-pyridinyl)-1-phenylethanamine
CID 63196674
2-[2-bromo-2-(5-chloro-2-methylphenyl)ethyl]-5-methylpyridine
CID 82890690

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine?
The IUPAC name of 2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine (CID 66454437) is 2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine.
What is the SMILES notation for 2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine?
The canonical SMILES for 2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine is Cc1ccc(CC(Br)c2cccc(I)c2)nc1.
What is the InChIKey of 2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine?
The InChIKey is OTPNBBDXQJKAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrIN/c1-10-5-6-13(17-9-10)8-14(15)11-3-2-4-12(16)7-11/h2-7,9,14H,8H2,1H3.
What are the key properties of 2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine?
2-[2-bromo-2-(3-iodophenyl)ethyl]-5-methylpyridine has a molecular weight of 402.07 g/mol, XLogP of 4.67, 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-iodophenyl)ethyl]-5-methylpyridine is sourced from PubChem (CID 66454437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).