1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene

C13H17Br2F — CID 66050911

IUPAC1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene
SMILESCCC(CC)(CBr)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H17Br2F/c1-3-13(4-2,9-14)8-10-7-11(16)5-6-12(10)15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyQSEKEFWACWJTAF-UHFFFAOYSA-N
MW352.09 g/mol
LogP5.33
Rot. Bonds5

About 1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene

1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene (PubChem CID 66050911) has the molecular formula C13H17Br2F and a molecular weight of 352.09 g/mol. Its IUPAC name is 1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene
PubChem CID66050911
Molecular FormulaC13H17Br2F
Molecular Weight352.09 g/mol
Exact Mass349.97
IUPAC Name1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene
SMILESCCC(CC)(CBr)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H17Br2F/c1-3-13(4-2,9-14)8-10-7-11(16)5-6-12(10)15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyQSEKEFWACWJTAF-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.09
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene
CID 79455392
2-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
CID 102621604
2-[(2-bromo-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62724903
1-(2-bromo-5-fluorophenyl)-2-methylpentan-2-amine
CID 65020022
2-[(2-bromo-5-fluorophenyl)methyl]-N-tert-butyl-2-methylbutan-1-amine
CID 55196819
2-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-N-propan-2-ylbutan-1-amine
CID 63509190
1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene
CID 102621280
1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene
CID 66048487
2-[(2,5-difluorophenyl)methyl]-2-ethylbutan-1-ol
CID 66059134
3-(2-bromo-5-fluorophenyl)-N-tert-butyl-2,2-dimethylpropan-1-amine
CID 62723348
2-[(2-bromo-5-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 83160097
1-(2-bromo-5-fluorophenyl)-2-(3,4-dimethylphenyl)propan-2-ol
CID 65146449

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene?
The IUPAC name of 1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene (CID 66050911) is 1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene?
The canonical SMILES for 1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene is CCC(CC)(CBr)Cc1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene?
The InChIKey is QSEKEFWACWJTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2F/c1-3-13(4-2,9-14)8-10-7-11(16)5-6-12(10)15/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene?
1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene has a molecular weight of 352.09 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene is sourced from PubChem (CID 66050911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).