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

C11H13BrClFO — CID 62318555

IUPAC4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene
SMILESCOCC(Cl)CCc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrClFO/c1-15-7-10(13)5-3-8-2-4-9(12)6-11(8)14/h2,4,6,10H,3,5,7H2,1H3
InChIKeyAHBXKARNJONGIJ-UHFFFAOYSA-N
MW295.58 g/mol
LogP3.77
Rot. Bonds5

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

4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene (PubChem CID 62318555) has the molecular formula C11H13BrClFO and a molecular weight of 295.58 g/mol. Its IUPAC name is 4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene
PubChem CID62318555
Molecular FormulaC11H13BrClFO
Molecular Weight295.58 g/mol
Exact Mass293.98
IUPAC Name4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene
SMILESCOCC(Cl)CCc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrClFO/c1-15-7-10(13)5-3-8-2-4-9(12)6-11(8)14/h2,4,6,10H,3,5,7H2,1H3
InChIKeyAHBXKARNJONGIJ-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene?
The IUPAC name of 4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene (CID 62318555) is 4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene is COCC(Cl)CCc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene?
The InChIKey is AHBXKARNJONGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClFO/c1-15-7-10(13)5-3-8-2-4-9(12)6-11(8)14/h2,4,6,10H,3,5,7H2,1H3.
What are the key properties of 4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene?
4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene has a molecular weight of 295.58 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-chloro-4-methoxybutyl)-2-fluorobenzene is sourced from PubChem (CID 62318555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).