3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one

C13H14BrFO4 — CID 114032139

IUPAC3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one
SMILESCOCCOC1C(=O)CC1Oc1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFO4/c1-17-4-5-18-13-10(16)7-12(13)19-11-6-8(14)2-3-9(11)15/h2-3,6,12-13H,4-5,7H2,1H3
InChIKeyVBHVRSYRVIGBSX-UHFFFAOYSA-N
MW333.15 g/mol
LogP2.34
Rot. Bonds6

About 3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one

3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one (PubChem CID 114032139) has the molecular formula C13H14BrFO4 and a molecular weight of 333.15 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one
PubChem CID114032139
Molecular FormulaC13H14BrFO4
Molecular Weight333.15 g/mol
Exact Mass332.01
IUPAC Name3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one
SMILESCOCCOC1C(=O)CC1Oc1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFO4/c1-17-4-5-18-13-10(16)7-12(13)19-11-6-8(14)2-3-9(11)15/h2-3,6,12-13H,4-5,7H2,1H3
InChIKeyVBHVRSYRVIGBSX-UHFFFAOYSA-N
XLogP2.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-2-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine
CID 107943889
3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one
CID 107942425
3-[(3-bromophenyl)methoxy]-2-propoxycyclobutan-1-one
CID 107942380
2-ethoxy-3-(2-fluoro-3-methylphenoxy)cyclobutan-1-one
CID 107662253
1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one
CID 114677185
4-bromo-1-fluoro-2-(2-fluoroethoxy)benzene
CID 86627693
4-bromo-2-cyclohexyloxy-1-fluorobenzene
CID 114672606
5-bromo-2-fluoro-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 113219434
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one
CID 66367646
3-(4-methylphenoxy)-2-propoxycyclobutan-1-one
CID 107942231
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one?
The IUPAC name of 3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one (CID 114032139) is 3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one.
What is the SMILES notation for 3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one?
The canonical SMILES for 3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one is COCCOC1C(=O)CC1Oc1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one?
The InChIKey is VBHVRSYRVIGBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO4/c1-17-4-5-18-13-10(16)7-12(13)19-11-6-8(14)2-3-9(11)15/h2-3,6,12-13H,4-5,7H2,1H3.
What are the key properties of 3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one?
3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one has a molecular weight of 333.15 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-one is sourced from PubChem (CID 114032139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).