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

C14H13BrClNS — CID 79460593

IUPAC3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine
SMILESClc1cccc(C2(Cc3cc(Br)cs3)CNC2)c1
InChIInChI=1S/C14H13BrClNS/c15-11-5-13(18-7-11)6-14(8-17-9-14)10-2-1-3-12(16)4-10/h1-5,7,17H,6,8-9H2
InChIKeyBCRLTSPCAYBRDG-UHFFFAOYSA-N
MW342.69 g/mol
LogP4.25
Rot. Bonds3

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

3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine (PubChem CID 79460593) has the molecular formula C14H13BrClNS and a molecular weight of 342.69 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine
PubChem CID79460593
Molecular FormulaC14H13BrClNS
Molecular Weight342.69 g/mol
Exact Mass340.96
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine
SMILESClc1cccc(C2(Cc3cc(Br)cs3)CNC2)c1
InChIInChI=1S/C14H13BrClNS/c15-11-5-13(18-7-11)6-14(8-17-9-14)10-2-1-3-12(16)4-10/h1-5,7,17H,6,8-9H2
InChIKeyBCRLTSPCAYBRDG-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.69
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine (CID 79460593) is 3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine is Clc1cccc(C2(Cc3cc(Br)cs3)CNC2)c1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine?
The InChIKey is BCRLTSPCAYBRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNS/c15-11-5-13(18-7-11)6-14(8-17-9-14)10-2-1-3-12(16)4-10/h1-5,7,17H,6,8-9H2.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine?
3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine has a molecular weight of 342.69 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]-3-(3-chlorophenyl)azetidine is sourced from PubChem (CID 79460593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).