1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine

C11H13BrFNO — CID 130547783

IUPAC1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine
SMILESCOC1CN(c2cccc(F)c2CBr)C1
InChIInChI=1S/C11H13BrFNO/c1-15-8-6-14(7-8)11-4-2-3-10(13)9(11)5-12/h2-4,8H,5-7H2,1H3
InChIKeyVDUTYDFDOVMMRT-UHFFFAOYSA-N
MW274.13 g/mol
LogP2.56
Rot. Bonds3

About 1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine

1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine (PubChem CID 130547783) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine
PubChem CID130547783
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine
SMILESCOC1CN(c2cccc(F)c2CBr)C1
InChIInChI=1S/C11H13BrFNO/c1-15-8-6-14(7-8)11-4-2-3-10(13)9(11)5-12/h2-4,8H,5-7H2,1H3
InChIKeyVDUTYDFDOVMMRT-UHFFFAOYSA-N
XLogP2.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-ethylazetidin-1-yl)-6-fluorophenyl]methanamine
CID 79687629
1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine
CID 130547789
2-(bromomethyl)-1,3-difluorobenzene;hydrochloride
CID 175540499
1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidine-3-carboxylic acid
CID 67515916
1-(2-fluorophenyl)-4-methoxypiperidine
CID 15403847
2-(bromomethyl)-1,3-difluorobenzene;ethene
CID 178142068
1-[2-(bromomethyl)phenyl]-3-methoxypiperidine
CID 107085484
[2-(3-methoxypyrrolidin-1-yl)-6-methylsulfanylphenyl]methanamine
CID 103530704
1-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidine
CID 90124088
1-[2-(3,4-dimethoxypyrrolidin-1-yl)-6-fluorophenyl]ethanamine
CID 103534523
1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine
CID 114065502
2-(3-methoxyazetidin-1-yl)-6-nitrophenol
CID 174174487

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine?
The IUPAC name of 1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine (CID 130547783) is 1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine.
What is the SMILES notation for 1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine?
The canonical SMILES for 1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine is COC1CN(c2cccc(F)c2CBr)C1.
What is the InChIKey of 1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine?
The InChIKey is VDUTYDFDOVMMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-15-8-6-14(7-8)11-4-2-3-10(13)9(11)5-12/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine?
1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine has a molecular weight of 274.13 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-fluorophenyl]-3-methoxyazetidine is sourced from PubChem (CID 130547783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).