1-[4-(bromomethyl)-3-chlorophenyl]azetidine

C10H11BrClN — CID 130547701

IUPAC1-[4-(bromomethyl)-3-chlorophenyl]azetidine
SMILESClc1cc(N2CCC2)ccc1CBr
InChIInChI=1S/C10H11BrClN/c11-7-8-2-3-9(6-10(8)12)13-4-1-5-13/h2-3,6H,1,4-5,7H2
InChIKeyOVXKZQBSTCPKGK-UHFFFAOYSA-N
MW260.56 g/mol
LogP3.44
Rot. Bonds2

About 1-[4-(bromomethyl)-3-chlorophenyl]azetidine

1-[4-(bromomethyl)-3-chlorophenyl]azetidine (PubChem CID 130547701) has the molecular formula C10H11BrClN and a molecular weight of 260.56 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-chlorophenyl]azetidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-chlorophenyl]azetidine
PubChem CID130547701
Molecular FormulaC10H11BrClN
Molecular Weight260.56 g/mol
Exact Mass258.98
IUPAC Name1-[4-(bromomethyl)-3-chlorophenyl]azetidine
SMILESClc1cc(N2CCC2)ccc1CBr
InChIInChI=1S/C10H11BrClN/c11-7-8-2-3-9(6-10(8)12)13-4-1-5-13/h2-3,6H,1,4-5,7H2
InChIKeyOVXKZQBSTCPKGK-UHFFFAOYSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.56
LogP ≤ 53.44
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 1-[4-(bromomethyl)-3-chlorophenyl]azetidine?
The IUPAC name of 1-[4-(bromomethyl)-3-chlorophenyl]azetidine (CID 130547701) is 1-[4-(bromomethyl)-3-chlorophenyl]azetidine.
What is the SMILES notation for 1-[4-(bromomethyl)-3-chlorophenyl]azetidine?
The canonical SMILES for 1-[4-(bromomethyl)-3-chlorophenyl]azetidine is Clc1cc(N2CCC2)ccc1CBr.
What is the InChIKey of 1-[4-(bromomethyl)-3-chlorophenyl]azetidine?
The InChIKey is OVXKZQBSTCPKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN/c11-7-8-2-3-9(6-10(8)12)13-4-1-5-13/h2-3,6H,1,4-5,7H2.
What are the key properties of 1-[4-(bromomethyl)-3-chlorophenyl]azetidine?
1-[4-(bromomethyl)-3-chlorophenyl]azetidine has a molecular weight of 260.56 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-chlorophenyl]azetidine is sourced from PubChem (CID 130547701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).