1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine

C12H15BrFNO2 — CID 107592763

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine
SMILESCOC1(OC)CN(c2cc(Br)c(F)cc2C)C1
InChIInChI=1S/C12H15BrFNO2/c1-8-4-10(14)9(13)5-11(8)15-6-12(7-15,16-2)17-3/h4-5H,6-7H2,1-3H3
InChIKeyOTKDGMISLPNAJB-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.71
Rot. Bonds3

About 1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine

1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine (PubChem CID 107592763) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine
PubChem CID107592763
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine
SMILESCOC1(OC)CN(c2cc(Br)c(F)cc2C)C1
InChIInChI=1S/C12H15BrFNO2/c1-8-4-10(14)9(13)5-11(8)15-6-12(7-15,16-2)17-3/h4-5H,6-7H2,1-3H3
InChIKeyOTKDGMISLPNAJB-UHFFFAOYSA-N
XLogP2.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-4-fluoro-2-methylphenyl)-2-azaspiro[3.5]nonane
CID 107592764
1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dipropylazetidine
CID 107592747
10-(5-bromo-4-fluoro-2-methylphenyl)-6,10-diazaspiro[4.6]undecane
CID 107594271
1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-dimethylpyrrole
CID 107592754
1-(5-bromo-4-fluoro-2-methylphenyl)-3-methylpiperidin-4-amine
CID 107592784
8-(5-bromo-4-fluoro-2-methylphenyl)-8-azaspiro[4.5]decane-7,9-dione
CID 107592731
5-(4-bromo-2-fluoro-5-methylphenyl)-5-azaspiro[2.3]hexane
CID 130562717
1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethyl-5,5-dimethylpiperazine
CID 107594261
1-(5-bromo-4-fluoro-2-methylphenyl)-3-cyclopropyl-1,4-diazepane
CID 107594258
1-(5-bromo-4-fluoro-2-methylphenyl)piperidin-2-one
CID 107592762
1-(5-bromo-4-fluoro-2-methylphenyl)-4,5,6,7-tetrahydroindol-4-amine
CID 107593886
1-(5-bromo-4-fluoro-2-methylphenyl)-1,3-diazinan-2-one
CID 107590497

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine (CID 107592763) is 1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine is COC1(OC)CN(c2cc(Br)c(F)cc2C)C1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine?
The InChIKey is OTKDGMISLPNAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-8-4-10(14)9(13)5-11(8)15-6-12(7-15,16-2)17-3/h4-5H,6-7H2,1-3H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine?
1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine has a molecular weight of 304.16 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-3,3-dimethoxyazetidine is sourced from PubChem (CID 107592763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).