3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine

C17H17BrFN — CID 79711007

IUPAC3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine
SMILESFc1cc(Br)cc(CC2(Cc3ccccc3)CNC2)c1
InChIInChI=1S/C17H17BrFN/c18-15-6-14(7-16(19)8-15)10-17(11-20-12-17)9-13-4-2-1-3-5-13/h1-8,20H,9-12H2
InChIKeyDSIWLFFFXLTIBO-UHFFFAOYSA-N
MW334.23 g/mol
LogP3.96
Rot. Bonds4

About 3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine

3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine (PubChem CID 79711007) has the molecular formula C17H17BrFN and a molecular weight of 334.23 g/mol. Its IUPAC name is 3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine.

Molecular Properties

Compound Name3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine
PubChem CID79711007
Molecular FormulaC17H17BrFN
Molecular Weight334.23 g/mol
Exact Mass333.05
IUPAC Name3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine
SMILESFc1cc(Br)cc(CC2(Cc3ccccc3)CNC2)c1
InChIInChI=1S/C17H17BrFN/c18-15-6-14(7-16(19)8-15)10-17(11-20-12-17)9-13-4-2-1-3-5-13/h1-8,20H,9-12H2
InChIKeyDSIWLFFFXLTIBO-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine?
The IUPAC name of 3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine (CID 79711007) is 3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine.
What is the SMILES notation for 3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine?
The canonical SMILES for 3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine is Fc1cc(Br)cc(CC2(Cc3ccccc3)CNC2)c1.
What is the InChIKey of 3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine?
The InChIKey is DSIWLFFFXLTIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN/c18-15-6-14(7-16(19)8-15)10-17(11-20-12-17)9-13-4-2-1-3-5-13/h1-8,20H,9-12H2.
What are the key properties of 3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine?
3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine has a molecular weight of 334.23 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine is sourced from PubChem (CID 79711007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).