[1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate

C13H15BrFNO2 — CID 170736508

IUPAC[1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate
SMILESCC(=O)OC1(C)CN(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C13H15BrFNO2/c1-9(17)18-13(2)7-16(8-13)6-10-3-4-11(14)5-12(10)15/h3-5H,6-8H2,1-2H3
InChIKeyDPEWCZWLTZCHIU-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.73
Rot. Bonds3

About [1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate

[1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate (PubChem CID 170736508) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is [1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate
PubChem CID170736508
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name[1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate
SMILESCC(=O)OC1(C)CN(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C13H15BrFNO2/c1-9(17)18-13(2)7-16(8-13)6-10-3-4-11(14)5-12(10)15/h3-5H,6-8H2,1-2H3
InChIKeyDPEWCZWLTZCHIU-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate?
The IUPAC name of [1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate (CID 170736508) is [1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate.
What is the SMILES notation for [1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate?
The canonical SMILES for [1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate is CC(=O)OC1(C)CN(Cc2ccc(Br)cc2F)C1.
What is the InChIKey of [1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate?
The InChIKey is DPEWCZWLTZCHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-9(17)18-13(2)7-16(8-13)6-10-3-4-11(14)5-12(10)15/h3-5H,6-8H2,1-2H3.
What are the key properties of [1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate?
[1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate has a molecular weight of 316.17 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2-fluorophenyl)methyl]-3-methylazetidin-3-yl] acetate is sourced from PubChem (CID 170736508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).