3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine

C18H18FNS — CID 79460060

IUPAC3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine
SMILESFc1ccc(C2(CC3Cc4ccccc4S3)CNC2)cc1
InChIInChI=1S/C18H18FNS/c19-15-7-5-14(6-8-15)18(11-20-12-18)10-16-9-13-3-1-2-4-17(13)21-16/h1-8,16,20H,9-12H2
InChIKeyLQNFFXULFUMXJW-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.77
Rot. Bonds3

About 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine

3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine (PubChem CID 79460060) has the molecular formula C18H18FNS and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine
PubChem CID79460060
Molecular FormulaC18H18FNS
Molecular Weight299.41 g/mol
Exact Mass299.11
IUPAC Name3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine
SMILESFc1ccc(C2(CC3Cc4ccccc4S3)CNC2)cc1
InChIInChI=1S/C18H18FNS/c19-15-7-5-14(6-8-15)18(11-20-12-18)10-16-9-13-3-1-2-4-17(13)21-16/h1-8,16,20H,9-12H2
InChIKeyLQNFFXULFUMXJW-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine (CID 79460060) is 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine is Fc1ccc(C2(CC3Cc4ccccc4S3)CNC2)cc1.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine?
The InChIKey is LQNFFXULFUMXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNS/c19-15-7-5-14(6-8-15)18(11-20-12-18)10-16-9-13-3-1-2-4-17(13)21-16/h1-8,16,20H,9-12H2.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine?
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine has a molecular weight of 299.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-(4-fluorophenyl)azetidine is sourced from PubChem (CID 79460060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).