3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine

C15H16BrNS — CID 79452497

IUPAC3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine
SMILESCc1ccc(C2(Cc3ccc(Br)s3)CNC2)cc1
InChIInChI=1S/C15H16BrNS/c1-11-2-4-12(5-3-11)15(9-17-10-15)8-13-6-7-14(16)18-13/h2-7,17H,8-10H2,1H3
InChIKeyXRXODZCCJNUQKE-UHFFFAOYSA-N
MW322.27 g/mol
LogP3.90
Rot. Bonds3

About 3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine

3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine (PubChem CID 79452497) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine
PubChem CID79452497
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine
SMILESCc1ccc(C2(Cc3ccc(Br)s3)CNC2)cc1
InChIInChI=1S/C15H16BrNS/c1-11-2-4-12(5-3-11)15(9-17-10-15)8-13-6-7-14(16)18-13/h2-7,17H,8-10H2,1H3
InChIKeyXRXODZCCJNUQKE-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine (CID 79452497) is 3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine is Cc1ccc(C2(Cc3ccc(Br)s3)CNC2)cc1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine?
The InChIKey is XRXODZCCJNUQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c1-11-2-4-12(5-3-11)15(9-17-10-15)8-13-6-7-14(16)18-13/h2-7,17H,8-10H2,1H3.
What are the key properties of 3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine?
3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine has a molecular weight of 322.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)azetidine is sourced from PubChem (CID 79452497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).