2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene

C11H13Br2FO — CID 62318931

IUPAC2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene
SMILESCOCC(Br)CCc1ccc(F)cc1Br
InChIInChI=1S/C11H13Br2FO/c1-15-7-9(12)4-2-8-3-5-10(14)6-11(8)13/h3,5-6,9H,2,4,7H2,1H3
InChIKeyUKBWFOUOSJZZKR-UHFFFAOYSA-N
MW340.03 g/mol
LogP3.93
Rot. Bonds5

About 2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene

2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene (PubChem CID 62318931) has the molecular formula C11H13Br2FO and a molecular weight of 340.03 g/mol. Its IUPAC name is 2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene
PubChem CID62318931
Molecular FormulaC11H13Br2FO
Molecular Weight340.03 g/mol
Exact Mass337.93
IUPAC Name2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene
SMILESCOCC(Br)CCc1ccc(F)cc1Br
InChIInChI=1S/C11H13Br2FO/c1-15-7-9(12)4-2-8-3-5-10(14)6-11(8)13/h3,5-6,9H,2,4,7H2,1H3
InChIKeyUKBWFOUOSJZZKR-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.03
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene
CID 62321153
2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene
CID 62320212
2-bromo-1-(4-bromopentyl)-4-fluorobenzene
CID 64508019
1-(2-bromo-4-fluorophenyl)hexan-3-amine
CID 43370453
4-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 64503065
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethoxypropan-1-amine
CID 113368914
2-bromo-4-fluoro-1-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 104564389
4-(2-bromo-4-fluorophenyl)-2-methyl-N-propan-2-ylbutan-1-amine
CID 64665424
2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide
CID 114163364
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine
CID 55183856
4-(2,4-difluorophenyl)-1-methoxybutan-2-amine
CID 62318724
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene?
The IUPAC name of 2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene (CID 62318931) is 2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene is COCC(Br)CCc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene?
The InChIKey is UKBWFOUOSJZZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2FO/c1-15-7-9(12)4-2-8-3-5-10(14)6-11(8)13/h3,5-6,9H,2,4,7H2,1H3.
What are the key properties of 2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene?
2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene has a molecular weight of 340.03 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene is sourced from PubChem (CID 62318931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).