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

C11H13BrClFO — CID 62321153

IUPAC1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene
SMILESCOCC(Br)CCc1ccc(F)cc1Cl
InChIInChI=1S/C11H13BrClFO/c1-15-7-9(12)4-2-8-3-5-10(14)6-11(8)13/h3,5-6,9H,2,4,7H2,1H3
InChIKeyRHEYFUXMAXWFFX-UHFFFAOYSA-N
MW295.58 g/mol
LogP3.82
Rot. Bonds5

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

1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene (PubChem CID 62321153) has the molecular formula C11H13BrClFO and a molecular weight of 295.58 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene
PubChem CID62321153
Molecular FormulaC11H13BrClFO
Molecular Weight295.58 g/mol
Exact Mass293.98
IUPAC Name1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene
SMILESCOCC(Br)CCc1ccc(F)cc1Cl
InChIInChI=1S/C11H13BrClFO/c1-15-7-9(12)4-2-8-3-5-10(14)6-11(8)13/h3,5-6,9H,2,4,7H2,1H3
InChIKeyRHEYFUXMAXWFFX-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.58
LogP ≤ 53.82
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

2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene
CID 62318931
1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene
CID 64506305
1-(2-chloro-4-fluorophenyl)-4-methoxy-N-methylbutan-2-amine
CID 62604095
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
CID 63460741
4-(2-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 64665030
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103793171
4-(2,4-difluorophenyl)-1-methoxybutan-2-amine
CID 62318724
2-chloro-1-(4-chloroheptyl)-4-fluorobenzene
CID 64516631
6-(2-chloro-4-fluorophenyl)-2-methylhexan-3-amine
CID 64505816
2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene
CID 105374733
1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149153
1,3-bis(2-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 63419768

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene?
The IUPAC name of 1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene (CID 62321153) is 1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene is COCC(Br)CCc1ccc(F)cc1Cl.
What is the InChIKey of 1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene?
The InChIKey is RHEYFUXMAXWFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClFO/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 1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene?
1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene has a molecular weight of 295.58 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene is sourced from PubChem (CID 62321153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).