5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine

C16H16BrCl2N — CID 104813484

IUPAC5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine
SMILESCc1ccc(C(CCl)(CCl)Cc2ccc(Br)cn2)cc1
InChIInChI=1S/C16H16BrCl2N/c1-12-2-4-13(5-3-12)16(10-18,11-19)8-15-7-6-14(17)9-20-15/h2-7,9H,8,10-11H2,1H3
InChIKeyXCLFSYWOVNZAJA-UHFFFAOYSA-N
MW373.12 g/mol
LogP5.11
Rot. Bonds5

About 5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine

5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine (PubChem CID 104813484) has the molecular formula C16H16BrCl2N and a molecular weight of 373.12 g/mol. Its IUPAC name is 5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine
PubChem CID104813484
Molecular FormulaC16H16BrCl2N
Molecular Weight373.12 g/mol
Exact Mass370.98
IUPAC Name5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine
SMILESCc1ccc(C(CCl)(CCl)Cc2ccc(Br)cn2)cc1
InChIInChI=1S/C16H16BrCl2N/c1-12-2-4-13(5-3-12)16(10-18,11-19)8-15-7-6-14(17)9-20-15/h2-7,9H,8,10-11H2,1H3
InChIKeyXCLFSYWOVNZAJA-UHFFFAOYSA-N
XLogP5.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.12
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene
CID 79448356
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole
CID 79453419
5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole
CID 79448082
5-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methyl-1,2,4-triazole
CID 79453251
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole
CID 79454018
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,2-dimethylbenzene
CID 79444727
1-(5-bromo-2-pyridinyl)-2-(2-methylphenyl)propan-2-amine
CID 113455020
3-(5-bromo-2-pyridinyl)-2-(4-methylphenyl)propan-1-ol
CID 104813197
3-(5-bromo-2-pyridinyl)-2-(4-methylphenyl)propan-1-amine
CID 113455848
4-[(5-bromo-2-pyridinyl)methyl]-2,6-dimethylheptan-4-ol
CID 114865142
5-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]pyridine
CID 104813393
5-bromo-2-(3-chloro-2-methylpropyl)pyridine
CID 104813254

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine?
The IUPAC name of 5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine (CID 104813484) is 5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine.
What is the SMILES notation for 5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine?
The canonical SMILES for 5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine is Cc1ccc(C(CCl)(CCl)Cc2ccc(Br)cn2)cc1.
What is the InChIKey of 5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine?
The InChIKey is XCLFSYWOVNZAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2N/c1-12-2-4-13(5-3-12)16(10-18,11-19)8-15-7-6-14(17)9-20-15/h2-7,9H,8,10-11H2,1H3.
What are the key properties of 5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine?
5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine has a molecular weight of 373.12 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine is sourced from PubChem (CID 104813484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).