1-(3-bromo-2-ethylbutyl)-3-fluorobenzene

C12H16BrF — CID 63471794

IUPAC1-(3-bromo-2-ethylbutyl)-3-fluorobenzene
SMILESCCC(Cc1cccc(F)c1)C(C)Br
InChIInChI=1S/C12H16BrF/c1-3-11(9(2)13)7-10-5-4-6-12(14)8-10/h4-6,8-9,11H,3,7H2,1-2H3
InChIKeyFOBZVXLPUXOIJO-UHFFFAOYSA-N
MW259.16 g/mol
LogP4.18
Rot. Bonds4

About 1-(3-bromo-2-ethylbutyl)-3-fluorobenzene

1-(3-bromo-2-ethylbutyl)-3-fluorobenzene (PubChem CID 63471794) has the molecular formula C12H16BrF and a molecular weight of 259.16 g/mol. Its IUPAC name is 1-(3-bromo-2-ethylbutyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-ethylbutyl)-3-fluorobenzene
PubChem CID63471794
Molecular FormulaC12H16BrF
Molecular Weight259.16 g/mol
Exact Mass258.04
IUPAC Name1-(3-bromo-2-ethylbutyl)-3-fluorobenzene
SMILESCCC(Cc1cccc(F)c1)C(C)Br
InChIInChI=1S/C12H16BrF/c1-3-11(9(2)13)7-10-5-4-6-12(14)8-10/h4-6,8-9,11H,3,7H2,1-2H3
InChIKeyFOBZVXLPUXOIJO-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethyl-3-methylbutyl)-3-fluorobenzene
CID 139973435
1-fluoro-3-[(2S)-2-methylbutyl]benzene
CID 125477231
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene
CID 63543994
3-ethyl-1-(3-fluorophenyl)heptan-2-ol
CID 63017524
[1-(3-fluorophenyl)-3-methylpentan-2-yl]hydrazine
CID 105204829
3,3-difluoro-2-[(3-fluorophenyl)methyl]propan-1-amine
CID 84721552
1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene
CID 63440508
1-(2-chlorohexyl)-3-fluorobenzene
CID 63542141
[3-(2,3-diethylpentyl)phenyl]methanethiol
CID 166686523
N-ethyl-1-(3-fluorophenyl)-4-methylhexan-2-amine
CID 62602319

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-ethylbutyl)-3-fluorobenzene?
The IUPAC name of 1-(3-bromo-2-ethylbutyl)-3-fluorobenzene (CID 63471794) is 1-(3-bromo-2-ethylbutyl)-3-fluorobenzene.
What is the SMILES notation for 1-(3-bromo-2-ethylbutyl)-3-fluorobenzene?
The canonical SMILES for 1-(3-bromo-2-ethylbutyl)-3-fluorobenzene is CCC(Cc1cccc(F)c1)C(C)Br.
What is the InChIKey of 1-(3-bromo-2-ethylbutyl)-3-fluorobenzene?
The InChIKey is FOBZVXLPUXOIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF/c1-3-11(9(2)13)7-10-5-4-6-12(14)8-10/h4-6,8-9,11H,3,7H2,1-2H3.
What are the key properties of 1-(3-bromo-2-ethylbutyl)-3-fluorobenzene?
1-(3-bromo-2-ethylbutyl)-3-fluorobenzene has a molecular weight of 259.16 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-ethylbutyl)-3-fluorobenzene is sourced from PubChem (CID 63471794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).