3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine

C11H12BrCl2N — CID 130531229

IUPAC3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine
SMILESClc1ccc(CN2CC(CBr)C2)c(Cl)c1
InChIInChI=1S/C11H12BrCl2N/c12-4-8-5-15(6-8)7-9-1-2-10(13)3-11(9)14/h1-3,8H,4-7H2
InChIKeyXLHUTECZSINKDD-UHFFFAOYSA-N
MW309.03 g/mol
LogP3.82
Rot. Bonds3

About 3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine

3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine (PubChem CID 130531229) has the molecular formula C11H12BrCl2N and a molecular weight of 309.03 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine
PubChem CID130531229
Molecular FormulaC11H12BrCl2N
Molecular Weight309.03 g/mol
Exact Mass306.95
IUPAC Name3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine
SMILESClc1ccc(CN2CC(CBr)C2)c(Cl)c1
InChIInChI=1S/C11H12BrCl2N/c12-4-8-5-15(6-8)7-9-1-2-10(13)3-11(9)14/h1-3,8H,4-7H2
InChIKeyXLHUTECZSINKDD-UHFFFAOYSA-N
XLogP3.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.03
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]azetidin-3-amine
CID 65245032
5-[(2,4-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917507
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
4-(chloromethyl)-1-[(2,4-dichlorophenyl)methyl]piperidine
CID 63387554
[1-[(2-bromo-4-chlorophenyl)methyl]azetidin-3-yl]methanol
CID 104931669
4-[(2,4-dichlorophenyl)methyl]thiomorpholine
CID 1377068
4-[(2,4-dichlorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 51108757
1-[(2,4-dichlorophenyl)methyl]imidazolidine-4-carbaldehyde
CID 175002394
1-[(2,4-dichlorophenyl)methyl]-N-methylazetidine-3-carboxamide
CID 100611651
N-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582065
2-(chloromethyl)-4-[(2,4-dichlorophenyl)methyl]-6-methylmorpholine
CID 102936602
(3R)-1-[(2,4-dichlorophenyl)methyl]-3-methylpiperidine
CID 144850667

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine?
The IUPAC name of 3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine (CID 130531229) is 3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine.
What is the SMILES notation for 3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine?
The canonical SMILES for 3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine is Clc1ccc(CN2CC(CBr)C2)c(Cl)c1.
What is the InChIKey of 3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine?
The InChIKey is XLHUTECZSINKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2N/c12-4-8-5-15(6-8)7-9-1-2-10(13)3-11(9)14/h1-3,8H,4-7H2.
What are the key properties of 3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine?
3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine has a molecular weight of 309.03 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine is sourced from PubChem (CID 130531229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).