3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine

C18H19BrClN — CID 157180575

IUPAC3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine
SMILESClc1ccc(-c2cccc(CCCC3CNC3)c2)c(Br)c1
InChIInChI=1S/C18H19BrClN/c19-18-10-16(20)7-8-17(18)15-6-2-4-13(9-15)3-1-5-14-11-21-12-14/h2,4,6-10,14,21H,1,3,5,11-12H2
InChIKeyAONHAZFJOQHTNO-UHFFFAOYSA-N
MW364.71 g/mol
LogP5.31
Rot. Bonds5

About 3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine

3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine (PubChem CID 157180575) has the molecular formula C18H19BrClN and a molecular weight of 364.71 g/mol. Its IUPAC name is 3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine.

Molecular Properties

Compound Name3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine
PubChem CID157180575
Molecular FormulaC18H19BrClN
Molecular Weight364.71 g/mol
Exact Mass363.04
IUPAC Name3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine
SMILESClc1ccc(-c2cccc(CCCC3CNC3)c2)c(Br)c1
InChIInChI=1S/C18H19BrClN/c19-18-10-16(20)7-8-17(18)15-6-2-4-13(9-15)3-1-5-14-11-21-12-14/h2,4,6-10,14,21H,1,3,5,11-12H2
InChIKeyAONHAZFJOQHTNO-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.71
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine?
The IUPAC name of 3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine (CID 157180575) is 3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine.
What is the SMILES notation for 3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine?
The canonical SMILES for 3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine is Clc1ccc(-c2cccc(CCCC3CNC3)c2)c(Br)c1.
What is the InChIKey of 3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine?
The InChIKey is AONHAZFJOQHTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN/c19-18-10-16(20)7-8-17(18)15-6-2-4-13(9-15)3-1-5-14-11-21-12-14/h2,4,6-10,14,21H,1,3,5,11-12H2.
What are the key properties of 3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine?
3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine has a molecular weight of 364.71 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine is sourced from PubChem (CID 157180575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).