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

C13H17Br2F — CID 106646666

IUPAC1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene
SMILESCC(C)(C)C(Br)CCc1cccc(Br)c1F
InChIInChI=1S/C13H17Br2F/c1-13(2,3)11(15)8-7-9-5-4-6-10(14)12(9)16/h4-6,11H,7-8H2,1-3H3
InChIKeyKJRJEWOGZTUNHV-UHFFFAOYSA-N
MW352.09 g/mol
LogP5.33
Rot. Bonds3

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

1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene (PubChem CID 106646666) has the molecular formula C13H17Br2F and a molecular weight of 352.09 g/mol. Its IUPAC name is 1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene
PubChem CID106646666
Molecular FormulaC13H17Br2F
Molecular Weight352.09 g/mol
Exact Mass349.97
IUPAC Name1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene
SMILESCC(C)(C)C(Br)CCc1cccc(Br)c1F
InChIInChI=1S/C13H17Br2F/c1-13(2,3)11(15)8-7-9-5-4-6-10(14)12(9)16/h4-6,11H,7-8H2,1-3H3
InChIKeyKJRJEWOGZTUNHV-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

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CID 82812107

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene?
The IUPAC name of 1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene (CID 106646666) is 1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene.
What is the SMILES notation for 1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene?
The canonical SMILES for 1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene is CC(C)(C)C(Br)CCc1cccc(Br)c1F.
What is the InChIKey of 1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene?
The InChIKey is KJRJEWOGZTUNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2F/c1-13(2,3)11(15)8-7-9-5-4-6-10(14)12(9)16/h4-6,11H,7-8H2,1-3H3.
What are the key properties of 1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene?
1-bromo-3-(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 1-bromo-3-(3-bromo-4,4-dimethylpentyl)-2-fluorobenzene is sourced from PubChem (CID 106646666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).