1-(4-bromo-3-iodophenyl)-3-propylazetidine

C12H15BrIN — CID 130498907

IUPAC1-(4-bromo-3-iodophenyl)-3-propylazetidine
SMILESCCCC1CN(c2ccc(Br)c(I)c2)C1
InChIInChI=1S/C12H15BrIN/c1-2-3-9-7-15(8-9)10-4-5-11(13)12(14)6-10/h4-6,9H,2-3,7-8H2,1H3
InChIKeyKWCIBTNPVJOCHW-UHFFFAOYSA-N
MW380.07 g/mol
LogP4.29
Rot. Bonds3

About 1-(4-bromo-3-iodophenyl)-3-propylazetidine

1-(4-bromo-3-iodophenyl)-3-propylazetidine (PubChem CID 130498907) has the molecular formula C12H15BrIN and a molecular weight of 380.07 g/mol. Its IUPAC name is 1-(4-bromo-3-iodophenyl)-3-propylazetidine.

Molecular Properties

Compound Name1-(4-bromo-3-iodophenyl)-3-propylazetidine
PubChem CID130498907
Molecular FormulaC12H15BrIN
Molecular Weight380.07 g/mol
Exact Mass378.94
IUPAC Name1-(4-bromo-3-iodophenyl)-3-propylazetidine
SMILESCCCC1CN(c2ccc(Br)c(I)c2)C1
InChIInChI=1S/C12H15BrIN/c1-2-3-9-7-15(8-9)10-4-5-11(13)12(14)6-10/h4-6,9H,2-3,7-8H2,1H3
InChIKeyKWCIBTNPVJOCHW-UHFFFAOYSA-N
XLogP4.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.07
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-iodophenyl)-3-propylazetidine?
The IUPAC name of 1-(4-bromo-3-iodophenyl)-3-propylazetidine (CID 130498907) is 1-(4-bromo-3-iodophenyl)-3-propylazetidine.
What is the SMILES notation for 1-(4-bromo-3-iodophenyl)-3-propylazetidine?
The canonical SMILES for 1-(4-bromo-3-iodophenyl)-3-propylazetidine is CCCC1CN(c2ccc(Br)c(I)c2)C1.
What is the InChIKey of 1-(4-bromo-3-iodophenyl)-3-propylazetidine?
The InChIKey is KWCIBTNPVJOCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrIN/c1-2-3-9-7-15(8-9)10-4-5-11(13)12(14)6-10/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 1-(4-bromo-3-iodophenyl)-3-propylazetidine?
1-(4-bromo-3-iodophenyl)-3-propylazetidine has a molecular weight of 380.07 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-iodophenyl)-3-propylazetidine is sourced from PubChem (CID 130498907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).