1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene

C13H18BrFO2 — CID 63684700

IUPAC1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene
SMILESCCCOCCOC(CBr)c1ccccc1F
InChIInChI=1S/C13H18BrFO2/c1-2-7-16-8-9-17-13(10-14)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3
InChIKeyKXQJMMMPFQXAIL-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.70
Rot. Bonds8

About 1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene

1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene (PubChem CID 63684700) has the molecular formula C13H18BrFO2 and a molecular weight of 305.19 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene
PubChem CID63684700
Molecular FormulaC13H18BrFO2
Molecular Weight305.19 g/mol
Exact Mass304.05
IUPAC Name1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene
SMILESCCCOCCOC(CBr)c1ccccc1F
InChIInChI=1S/C13H18BrFO2/c1-2-7-16-8-9-17-13(10-14)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3
InChIKeyKXQJMMMPFQXAIL-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenyl)-2-(2-propoxyethoxy)ethyl]-2-methylpropan-2-amine
CID 63685998
1-bromo-2-[2-bromo-1-(2-butoxyethoxy)ethyl]benzene
CID 62106912
1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene
CID 165489553
2-(2-fluorophenyl)-N-methyl-2-propoxyethanamine
CID 62108186
2-(2-ethoxyethoxy)-N-ethyl-2-(2-fluorophenyl)ethanamine
CID 62105959
1-[2-bromo-1-(2-propoxyethoxy)ethyl]-4-methylbenzene
CID 63684889
1-bromo-3-[2-bromo-1-(2-propoxyethoxy)ethyl]benzene
CID 63685610
2-(2-fluorophenyl)-2-(2-propan-2-yloxyethoxy)ethanamine
CID 55018888
1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene
CID 103180209
2-(2-fluorophenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanamine
CID 103401296
N-methyl-2-(2-methylphenyl)-2-(2-propoxyethoxy)ethanamine
CID 63684704
2-(2-fluorophenyl)-2-[3-(2-methoxyethoxy)propoxy]-N-methylethanamine
CID 103405175

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene?
The IUPAC name of 1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene (CID 63684700) is 1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene?
The canonical SMILES for 1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene is CCCOCCOC(CBr)c1ccccc1F.
What is the InChIKey of 1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene?
The InChIKey is KXQJMMMPFQXAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO2/c1-2-7-16-8-9-17-13(10-14)11-5-3-4-6-12(11)15/h3-6,13H,2,7-10H2,1H3.
What are the key properties of 1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene?
1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene has a molecular weight of 305.19 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene is sourced from PubChem (CID 63684700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).