1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene

C13H18BrF — CID 83143186

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene
SMILESCC(C)(C)C(CBr)Cc1ccccc1F
InChIInChI=1S/C13H18BrF/c1-13(2,3)11(9-14)8-10-6-4-5-7-12(10)15/h4-7,11H,8-9H2,1-3H3
InChIKeyRGWTXQLMJBYVNN-UHFFFAOYSA-N
MW273.19 g/mol
LogP4.43
Rot. Bonds3

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene

1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene (PubChem CID 83143186) has the molecular formula C13H18BrF and a molecular weight of 273.19 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene
PubChem CID83143186
Molecular FormulaC13H18BrF
Molecular Weight273.19 g/mol
Exact Mass272.06
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene
SMILESCC(C)(C)C(CBr)Cc1ccccc1F
InChIInChI=1S/C13H18BrF/c1-13(2,3)11(9-14)8-10-6-4-5-7-12(10)15/h4-7,11H,8-9H2,1-3H3
InChIKeyRGWTXQLMJBYVNN-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 54.43
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

2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene
CID 114934964
1-[2-(bromomethyl)butyl]-2-fluorobenzene
CID 66041853
4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene
CID 83141390
1-[1-bromo-3-(2-fluorophenyl)propan-2-yl]-2-fluorobenzene
CID 79454615
1-(3-bromo-2-phenylpropyl)-2-fluorobenzene
CID 66043262
2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 62393729
1-(2-fluorophenyl)-4,5,5-trimethylhexan-2-ol
CID 63834393
2-[(2-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83137365
1-(2-ethylbutyl)-2-fluorobenzene
CID 139973427
4-[1-bromo-2-(2-fluorophenyl)ethyl]-1,2-diethylbenzene
CID 115483034
1-(2-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053079
1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene
CID 66036123

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene (CID 83143186) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene is CC(C)(C)C(CBr)Cc1ccccc1F.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene?
The InChIKey is RGWTXQLMJBYVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF/c1-13(2,3)11(9-14)8-10-6-4-5-7-12(10)15/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene has a molecular weight of 273.19 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene is sourced from PubChem (CID 83143186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).