3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine

C18H18BrNO — CID 79460417

IUPAC3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine
SMILESBrc1ccccc1C1(CC2COc3ccccc32)CNC1
InChIInChI=1S/C18H18BrNO/c19-16-7-3-2-6-15(16)18(11-20-12-18)9-13-10-21-17-8-4-1-5-14(13)17/h1-8,13,20H,9-12H2
InChIKeyNMKAWQMDWJUSLC-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.86
Rot. Bonds3

About 3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine

3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine (PubChem CID 79460417) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine.

Molecular Properties

Compound Name3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine
PubChem CID79460417
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine
SMILESBrc1ccccc1C1(CC2COc3ccccc32)CNC1
InChIInChI=1S/C18H18BrNO/c19-16-7-3-2-6-15(16)18(11-20-12-18)9-13-10-21-17-8-4-1-5-14(13)17/h1-8,13,20H,9-12H2
InChIKeyNMKAWQMDWJUSLC-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine?
The IUPAC name of 3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine (CID 79460417) is 3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine.
What is the SMILES notation for 3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine?
The canonical SMILES for 3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine is Brc1ccccc1C1(CC2COc3ccccc32)CNC1.
What is the InChIKey of 3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine?
The InChIKey is NMKAWQMDWJUSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c19-16-7-3-2-6-15(16)18(11-20-12-18)9-13-10-21-17-8-4-1-5-14(13)17/h1-8,13,20H,9-12H2.
What are the key properties of 3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine?
3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine has a molecular weight of 344.25 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-3-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine is sourced from PubChem (CID 79460417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).