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

C16H16BrCl2N — CID 104813489

IUPAC3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine
SMILESCc1ccccc1C(CCl)(CCl)Cc1cncc(Br)c1
InChIInChI=1S/C16H16BrCl2N/c1-12-4-2-3-5-15(12)16(10-18,11-19)7-13-6-14(17)9-20-8-13/h2-6,8-9H,7,10-11H2,1H3
InChIKeySXYIGAFXMKBGGO-UHFFFAOYSA-N
MW373.12 g/mol
LogP5.11
Rot. Bonds5

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

3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine (PubChem CID 104813489) has the molecular formula C16H16BrCl2N and a molecular weight of 373.12 g/mol. Its IUPAC name is 3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine
PubChem CID104813489
Molecular FormulaC16H16BrCl2N
Molecular Weight373.12 g/mol
Exact Mass370.98
IUPAC Name3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine
SMILESCc1ccccc1C(CCl)(CCl)Cc1cncc(Br)c1
InChIInChI=1S/C16H16BrCl2N/c1-12-4-2-3-5-15(12)16(10-18,11-19)7-13-6-14(17)9-20-8-13/h2-6,8-9H,7,10-11H2,1H3
InChIKeySXYIGAFXMKBGGO-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine?
The IUPAC name of 3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine (CID 104813489) is 3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine.
What is the SMILES notation for 3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine?
The canonical SMILES for 3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine is Cc1ccccc1C(CCl)(CCl)Cc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine?
The InChIKey is SXYIGAFXMKBGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2N/c1-12-4-2-3-5-15(12)16(10-18,11-19)7-13-6-14(17)9-20-8-13/h2-6,8-9H,7,10-11H2,1H3.
What are the key properties of 3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine?
3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-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 3-bromo-5-[3-chloro-2-(chloromethyl)-2-(2-methylphenyl)propyl]pyridine is sourced from PubChem (CID 104813489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).