2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene

C11H14BrFO2 — CID 115903983

IUPAC2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
SMILESCOCCCCOc1ccc(F)c(Br)c1
InChIInChI=1S/C11H14BrFO2/c1-14-6-2-3-7-15-9-4-5-11(13)10(12)8-9/h4-5,8H,2-3,6-7H2,1H3
InChIKeyQLOUHFMOBMPTDV-UHFFFAOYSA-N
MW277.13 g/mol
LogP3.39
Rot. Bonds6

About 2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene

2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene (PubChem CID 115903983) has the molecular formula C11H14BrFO2 and a molecular weight of 277.13 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
PubChem CID115903983
Molecular FormulaC11H14BrFO2
Molecular Weight277.13 g/mol
Exact Mass276.02
IUPAC Name2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
SMILESCOCCCCOc1ccc(F)c(Br)c1
InChIInChI=1S/C11H14BrFO2/c1-14-6-2-3-7-15-9-4-5-11(13)10(12)8-9/h4-5,8H,2-3,6-7H2,1H3
InChIKeyQLOUHFMOBMPTDV-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
CID 83234496
2-bromo-1-fluoro-4-(methoxymethoxy)benzene
CID 83236358
3-(3-bromo-4-fluorophenoxy)propane-1-thiol
CID 83238330
2-bromo-1-fluoro-4-(3-phenoxypropoxy)benzene
CID 83231410
2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
CID 107171353
4-(3-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 83234495
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
4-(3-bromo-4-fluorophenoxy)butane-1-sulfonyl chloride
CID 83234939
1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 104648132
3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride
CID 83235024
4-(4-bromo-3-fluorophenoxy)-N-(2-methoxyethyl)butan-1-amine
CID 65201584

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene?
The IUPAC name of 2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene (CID 115903983) is 2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene?
The canonical SMILES for 2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene is COCCCCOc1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene?
The InChIKey is QLOUHFMOBMPTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO2/c1-14-6-2-3-7-15-9-4-5-11(13)10(12)8-9/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene?
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene has a molecular weight of 277.13 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene is sourced from PubChem (CID 115903983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).