4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene

C13H17Br2F — CID 63471034

IUPAC4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene
SMILESCC(C)(C)C(Br)CCc1ccc(Br)cc1F
InChIInChI=1S/C13H17Br2F/c1-13(2,3)12(15)7-5-9-4-6-10(14)8-11(9)16/h4,6,8,12H,5,7H2,1-3H3
InChIKeyWVAAWYRRBNZJCG-UHFFFAOYSA-N
MW352.09 g/mol
LogP5.33
Rot. Bonds3

About 4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene

4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene (PubChem CID 63471034) has the molecular formula C13H17Br2F and a molecular weight of 352.09 g/mol. Its IUPAC name is 4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene
PubChem CID63471034
Molecular FormulaC13H17Br2F
Molecular Weight352.09 g/mol
Exact Mass349.97
IUPAC Name4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene
SMILESCC(C)(C)C(Br)CCc1ccc(Br)cc1F
InChIInChI=1S/C13H17Br2F/c1-13(2,3)12(15)7-5-9-4-6-10(14)8-11(9)16/h4,6,8,12H,5,7H2,1-3H3
InChIKeyWVAAWYRRBNZJCG-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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'}

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Related Compounds

4-bromo-1-(4-bromoheptyl)-2-fluorobenzene
CID 64508963
6-(4-bromo-2-fluorophenyl)-2-methylhexan-3-ol
CID 64515603
4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene
CID 167642800
1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene
CID 106646666
1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62600037
3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949915
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 43438813
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethyl-1-phenylpropan-1-amine
CID 43693292
4-(4-bromo-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine
CID 81019454
4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene
CID 64718322
1-(4-bromo-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-amine
CID 55096347
4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene
CID 60627973

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene?
The IUPAC name of 4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene (CID 63471034) is 4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene is CC(C)(C)C(Br)CCc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene?
The InChIKey is WVAAWYRRBNZJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2F/c1-13(2,3)12(15)7-5-9-4-6-10(14)8-11(9)16/h4,6,8,12H,5,7H2,1-3H3.
What are the key properties of 4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene?
4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene has a molecular weight of 352.09 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene is sourced from PubChem (CID 63471034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).