2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene

C13H18BrF — CID 105374724

IUPAC2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene
SMILESCCC(Cc1cc(F)ccc1C)C(C)Br
InChIInChI=1S/C13H18BrF/c1-4-11(10(3)14)7-12-8-13(15)6-5-9(12)2/h5-6,8,10-11H,4,7H2,1-3H3
InChIKeyFLLHIIUWMGDMID-UHFFFAOYSA-N
MW273.19 g/mol
LogP4.49
Rot. Bonds4

About 2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene

2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene (PubChem CID 105374724) has the molecular formula C13H18BrF and a molecular weight of 273.19 g/mol. Its IUPAC name is 2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene
PubChem CID105374724
Molecular FormulaC13H18BrF
Molecular Weight273.19 g/mol
Exact Mass272.06
IUPAC Name2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene
SMILESCCC(Cc1cc(F)ccc1C)C(C)Br
InChIInChI=1S/C13H18BrF/c1-4-11(10(3)14)7-12-8-13(15)6-5-9(12)2/h5-6,8,10-11H,4,7H2,1-3H3
InChIKeyFLLHIIUWMGDMID-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 54.49
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-(3-bromo-2-ethylbutyl)-3-fluorobenzene
CID 63471794
4-(5-fluoro-2-methylphenyl)-3-methylbutan-2-amine
CID 105372310
2-bromo-3-(5-fluoro-2-methylphenyl)propanamide
CID 104512974
1-(5-fluoro-2-methylphenyl)-N-propylbutan-2-amine
CID 105373717
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500
1-(5-fluoro-2-methylphenyl)-3-methyl-N-propylbutan-2-amine
CID 105373704
N-ethyl-4-(5-fluoro-2-methylphenyl)-3-methylbutan-1-amine
CID 105376275
2-(3-bromo-2-ethylbutyl)-1-methoxy-4-methylbenzene
CID 63470462
3-[(2-bromo-5-fluorophenyl)methyl]-N-propylpentan-2-amine
CID 63400302
1-(5-fluoro-2-methylphenyl)-3-methoxypentan-2-amine
CID 105374351
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4-difluorobenzene
CID 55219697
3-cyclopropyl-N-ethyl-1-(5-fluoro-2-methylphenyl)butan-2-amine
CID 105377444

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene?
The IUPAC name of 2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene (CID 105374724) is 2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene is CCC(Cc1cc(F)ccc1C)C(C)Br.
What is the InChIKey of 2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene?
The InChIKey is FLLHIIUWMGDMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF/c1-4-11(10(3)14)7-12-8-13(15)6-5-9(12)2/h5-6,8,10-11H,4,7H2,1-3H3.
What are the key properties of 2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene?
2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene has a molecular weight of 273.19 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-ethylbutyl)-4-fluoro-1-methylbenzene is sourced from PubChem (CID 105374724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).