1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene

C15H21Br2F — CID 79455736

IUPAC1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene
SMILESCC(C)(C)CCC(CBr)(CBr)c1ccc(F)cc1
InChIInChI=1S/C15H21Br2F/c1-14(2,3)8-9-15(10-16,11-17)12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyVWWZVBHAFQHBKT-UHFFFAOYSA-N
MW380.14 g/mol
LogP5.68
Rot. Bonds5

About 1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene

1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene (PubChem CID 79455736) has the molecular formula C15H21Br2F and a molecular weight of 380.14 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene
PubChem CID79455736
Molecular FormulaC15H21Br2F
Molecular Weight380.14 g/mol
Exact Mass378.00
IUPAC Name1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene
SMILESCC(C)(C)CCC(CBr)(CBr)c1ccc(F)cc1
InChIInChI=1S/C15H21Br2F/c1-14(2,3)8-9-15(10-16,11-17)12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyVWWZVBHAFQHBKT-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.14
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene (CID 79455736) is 1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene is CC(C)(C)CCC(CBr)(CBr)c1ccc(F)cc1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene?
The InChIKey is VWWZVBHAFQHBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2F/c1-14(2,3)8-9-15(10-16,11-17)12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene?
1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene has a molecular weight of 380.14 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-5,5-dimethylhexan-2-yl]-4-fluorobenzene is sourced from PubChem (CID 79455736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).