1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene

C14H19Br2FO2 — CID 79455898

IUPAC1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene
SMILESCOCCOCCC(CBr)(CBr)c1ccc(F)cc1
InChIInChI=1S/C14H19Br2FO2/c1-18-8-9-19-7-6-14(10-15,11-16)12-2-4-13(17)5-3-12/h2-5H,6-11H2,1H3
InChIKeyMSQYTTJXGLUNKN-UHFFFAOYSA-N
MW398.11 g/mol
LogP3.91
Rot. Bonds9

About 1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene

1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene (PubChem CID 79455898) has the molecular formula C14H19Br2FO2 and a molecular weight of 398.11 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene
PubChem CID79455898
Molecular FormulaC14H19Br2FO2
Molecular Weight398.11 g/mol
Exact Mass395.97
IUPAC Name1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene
SMILESCOCCOCCC(CBr)(CBr)c1ccc(F)cc1
InChIInChI=1S/C14H19Br2FO2/c1-18-8-9-19-7-6-14(10-15,11-16)12-2-4-13(17)5-3-12/h2-5H,6-11H2,1H3
InChIKeyMSQYTTJXGLUNKN-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.11
LogP ≤ 53.91
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

1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene
CID 103415630
2-(aminomethyl)-2-(4-fluorophenyl)-4-(2-methoxyethoxy)butan-1-ol
CID 106505936
1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-4-fluorobenzene
CID 112592556
1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
CID 79455927
1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene
CID 79455736
[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene
CID 79447335
1-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]-4-fluorobenzene
CID 83169137
1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene
CID 79455888
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131
2-(aminomethyl)-4-(2-methoxyethoxy)-2-(4-methylphenyl)butan-1-ol
CID 106508588
2-(aminomethyl)-2-(4-fluorophenyl)-4-propoxybutan-1-ol
CID 106505989
1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-fluorobenzene
CID 104565575

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene (CID 79455898) is 1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene is COCCOCCC(CBr)(CBr)c1ccc(F)cc1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene?
The InChIKey is MSQYTTJXGLUNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2FO2/c1-18-8-9-19-7-6-14(10-15,11-16)12-2-4-13(17)5-3-12/h2-5H,6-11H2,1H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene?
1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene has a molecular weight of 398.11 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene is sourced from PubChem (CID 79455898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).