4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene

C12H16BrFO2 — CID 115919154

IUPAC4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene
SMILESCCCCOCCOc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrFO2/c1-2-3-6-15-7-8-16-12-9-10(13)4-5-11(12)14/h4-5,9H,2-3,6-8H2,1H3
InChIKeyLYYMHDRJVKIZOE-UHFFFAOYSA-N
MW291.16 g/mol
LogP3.78
Rot. Bonds7

About 4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene

4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene (PubChem CID 115919154) has the molecular formula C12H16BrFO2 and a molecular weight of 291.16 g/mol. Its IUPAC name is 4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene
PubChem CID115919154
Molecular FormulaC12H16BrFO2
Molecular Weight291.16 g/mol
Exact Mass290.03
IUPAC Name4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene
SMILESCCCCOCCOc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrFO2/c1-2-3-6-15-7-8-16-12-9-10(13)4-5-11(12)14/h4-5,9H,2-3,6-8H2,1H3
InChIKeyLYYMHDRJVKIZOE-UHFFFAOYSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 53.78
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

4-bromo-1,2-dibutoxybenzene
CID 10870333
2-[2-(5-bromo-2-fluorophenoxy)ethoxy]ethanesulfonamide
CID 114677162
1-[4-bromo-2-(2-butoxyethoxy)phenyl]-N-methylethanamine
CID 82976374
4-bromo-1-fluoro-2-(2-fluoroethoxy)benzene
CID 86627693
1,4-dibromo-2-butoxybenzene
CID 69260452
4-bromo-2-(ethoxymethoxy)-1-fluorobenzene
CID 114672897
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889
3-butoxy-4-fluorophenol
CID 174949463
4-bromo-1-chloro-2-(2-propoxyethoxy)benzene
CID 106452990
[4-[2-(5-bromo-2-fluorophenoxy)ethoxy]phenyl]methanamine
CID 114671943

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene?
The IUPAC name of 4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene (CID 115919154) is 4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene is CCCCOCCOc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene?
The InChIKey is LYYMHDRJVKIZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO2/c1-2-3-6-15-7-8-16-12-9-10(13)4-5-11(12)14/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene?
4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene has a molecular weight of 291.16 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene is sourced from PubChem (CID 115919154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).