1-(4-bromo-3,5-difluorophenyl)azetidine

C9H8BrF2N — CID 130941989

IUPAC1-(4-bromo-3,5-difluorophenyl)azetidine
SMILESFc1cc(N2CCC2)cc(F)c1Br
InChIInChI=1S/C9H8BrF2N/c10-9-7(11)4-6(5-8(9)12)13-2-1-3-13/h4-5H,1-3H2
InChIKeyOIWUWVATANQGJJ-UHFFFAOYSA-N
MW248.07 g/mol
LogP2.94
Rot. Bonds1

About 1-(4-bromo-3,5-difluorophenyl)azetidine

1-(4-bromo-3,5-difluorophenyl)azetidine (PubChem CID 130941989) has the molecular formula C9H8BrF2N and a molecular weight of 248.07 g/mol. Its IUPAC name is 1-(4-bromo-3,5-difluorophenyl)azetidine.

Molecular Properties

Compound Name1-(4-bromo-3,5-difluorophenyl)azetidine
PubChem CID130941989
Molecular FormulaC9H8BrF2N
Molecular Weight248.07 g/mol
Exact Mass246.98
IUPAC Name1-(4-bromo-3,5-difluorophenyl)azetidine
SMILESFc1cc(N2CCC2)cc(F)c1Br
InChIInChI=1S/C9H8BrF2N/c10-9-7(11)4-6(5-8(9)12)13-2-1-3-13/h4-5H,1-3H2
InChIKeyOIWUWVATANQGJJ-UHFFFAOYSA-N
XLogP2.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-difluorophenyl)azetidine?
The IUPAC name of 1-(4-bromo-3,5-difluorophenyl)azetidine (CID 130941989) is 1-(4-bromo-3,5-difluorophenyl)azetidine.
What is the SMILES notation for 1-(4-bromo-3,5-difluorophenyl)azetidine?
The canonical SMILES for 1-(4-bromo-3,5-difluorophenyl)azetidine is Fc1cc(N2CCC2)cc(F)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-difluorophenyl)azetidine?
The InChIKey is OIWUWVATANQGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2N/c10-9-7(11)4-6(5-8(9)12)13-2-1-3-13/h4-5H,1-3H2.
What are the key properties of 1-(4-bromo-3,5-difluorophenyl)azetidine?
1-(4-bromo-3,5-difluorophenyl)azetidine has a molecular weight of 248.07 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-difluorophenyl)azetidine is sourced from PubChem (CID 130941989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).