3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride

C10H12BrClFN — CID 155822887

IUPAC3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride
SMILESCl.Fc1cc(CC2CNC2)ccc1Br
InChIInChI=1S/C10H11BrFN.ClH/c11-9-2-1-7(4-10(9)12)3-8-5-13-6-8;/h1-2,4,8,13H,3,5-6H2;1H
InChIKeyHBRCSNIJROPWPR-UHFFFAOYSA-N
MW280.57 g/mol
LogP2.77
Rot. Bonds2

About 3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride

3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride (PubChem CID 155822887) has the molecular formula C10H12BrClFN and a molecular weight of 280.57 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride
PubChem CID155822887
Molecular FormulaC10H12BrClFN
Molecular Weight280.57 g/mol
Exact Mass278.98
IUPAC Name3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride
SMILESCl.Fc1cc(CC2CNC2)ccc1Br
InChIInChI=1S/C10H11BrFN.ClH/c11-9-2-1-7(4-10(9)12)3-8-5-13-6-8;/h1-2,4,8,13H,3,5-6H2;1H
InChIKeyHBRCSNIJROPWPR-UHFFFAOYSA-N
XLogP2.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.57
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride (CID 155822887) is 3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride is Cl.Fc1cc(CC2CNC2)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride?
The InChIKey is HBRCSNIJROPWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFN.ClH/c11-9-2-1-7(4-10(9)12)3-8-5-13-6-8;/h1-2,4,8,13H,3,5-6H2;1H.
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride?
3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride has a molecular weight of 280.57 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methyl]azetidine;hydrochloride is sourced from PubChem (CID 155822887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).