3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine

C17H17BrFN — CID 79711492

IUPAC3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine
SMILESCc1ccccc1C1(Cc2cc(F)cc(Br)c2)CNC1
InChIInChI=1S/C17H17BrFN/c1-12-4-2-3-5-16(12)17(10-20-11-17)9-13-6-14(18)8-15(19)7-13/h2-8,20H,9-11H2,1H3
InChIKeyFOHPMEJFBOTYKB-UHFFFAOYSA-N
MW334.23 g/mol
LogP3.98
Rot. Bonds3

About 3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine

3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine (PubChem CID 79711492) has the molecular formula C17H17BrFN and a molecular weight of 334.23 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine
PubChem CID79711492
Molecular FormulaC17H17BrFN
Molecular Weight334.23 g/mol
Exact Mass333.05
IUPAC Name3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine
SMILESCc1ccccc1C1(Cc2cc(F)cc(Br)c2)CNC1
InChIInChI=1S/C17H17BrFN/c1-12-4-2-3-5-16(12)17(10-20-11-17)9-13-6-14(18)8-15(19)7-13/h2-8,20H,9-11H2,1H3
InChIKeyFOHPMEJFBOTYKB-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine (CID 79711492) is 3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine is Cc1ccccc1C1(Cc2cc(F)cc(Br)c2)CNC1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine?
The InChIKey is FOHPMEJFBOTYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN/c1-12-4-2-3-5-16(12)17(10-20-11-17)9-13-6-14(18)8-15(19)7-13/h2-8,20H,9-11H2,1H3.
What are the key properties of 3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine?
3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine has a molecular weight of 334.23 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine is sourced from PubChem (CID 79711492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).