(2S)-2-(4-bromo-2-chlorophenyl)azetidine

C9H9BrClN — CID 130624540

IUPAC(2S)-2-(4-bromo-2-chlorophenyl)azetidine
SMILESClc1cc(Br)ccc1[C@@H]1CCN1
InChIInChI=1S/C9H9BrClN/c10-6-1-2-7(8(11)5-6)9-3-4-12-9/h1-2,5,9,12H,3-4H2/t9-/m0/s1
InChIKeyOZURNCSABSOUPU-VIFPVBQESA-N
MW246.53 g/mol
LogP3.14
Rot. Bonds1

About (2S)-2-(4-bromo-2-chlorophenyl)azetidine

(2S)-2-(4-bromo-2-chlorophenyl)azetidine (PubChem CID 130624540) has the molecular formula C9H9BrClN and a molecular weight of 246.53 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-chlorophenyl)azetidine.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-chlorophenyl)azetidine
PubChem CID130624540
Molecular FormulaC9H9BrClN
Molecular Weight246.53 g/mol
Exact Mass244.96
IUPAC Name(2S)-2-(4-bromo-2-chlorophenyl)azetidine
SMILESClc1cc(Br)ccc1[C@@H]1CCN1
InChIInChI=1S/C9H9BrClN/c10-6-1-2-7(8(11)5-6)9-3-4-12-9/h1-2,5,9,12H,3-4H2/t9-/m0/s1
InChIKeyOZURNCSABSOUPU-VIFPVBQESA-N
XLogP3.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-chlorophenyl)azetidine?
The IUPAC name of (2S)-2-(4-bromo-2-chlorophenyl)azetidine (CID 130624540) is (2S)-2-(4-bromo-2-chlorophenyl)azetidine.
What is the SMILES notation for (2S)-2-(4-bromo-2-chlorophenyl)azetidine?
The canonical SMILES for (2S)-2-(4-bromo-2-chlorophenyl)azetidine is Clc1cc(Br)ccc1[C@@H]1CCN1.
What is the InChIKey of (2S)-2-(4-bromo-2-chlorophenyl)azetidine?
The InChIKey is OZURNCSABSOUPU-VIFPVBQESA-N. The full InChI is InChI=1S/C9H9BrClN/c10-6-1-2-7(8(11)5-6)9-3-4-12-9/h1-2,5,9,12H,3-4H2/t9-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-chlorophenyl)azetidine?
(2S)-2-(4-bromo-2-chlorophenyl)azetidine has a molecular weight of 246.53 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-chlorophenyl)azetidine is sourced from PubChem (CID 130624540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).