4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene

C11H12Br3F — CID 79453032

IUPAC4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene
SMILESCC(CBr)(CBr)Cc1cc(Br)ccc1F
InChIInChI=1S/C11H12Br3F/c1-11(6-12,7-13)5-8-4-9(14)2-3-10(8)15/h2-4H,5-7H2,1H3
InChIKeyHKDDVPRBAHGXME-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.93
Rot. Bonds4

About 4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene

4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene (PubChem CID 79453032) has the molecular formula C11H12Br3F and a molecular weight of 402.93 g/mol. Its IUPAC name is 4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene
PubChem CID79453032
Molecular FormulaC11H12Br3F
Molecular Weight402.93 g/mol
Exact Mass399.85
IUPAC Name4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene
SMILESCC(CBr)(CBr)Cc1cc(Br)ccc1F
InChIInChI=1S/C11H12Br3F/c1-11(6-12,7-13)5-8-4-9(14)2-3-10(8)15/h2-4H,5-7H2,1H3
InChIKeyHKDDVPRBAHGXME-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.93
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-[(5-bromo-2-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62725310
1-(5-bromo-2-fluorophenyl)-2-methylpropan-2-amine
CID 62622009
2-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62726256
2-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylpentan-1-amine
CID 62723407
1-(5-bromo-2-fluorophenyl)-2-methylpentan-2-amine
CID 65020142
1-(5-bromo-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65145030
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
1-(5-bromo-2-fluorophenyl)-2-phenylpropan-2-amine
CID 55096060
1-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)propan-2-amine
CID 63408364
1-(5-bromo-2-fluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 66036998
2-(4-bromo-2-chlorophenyl)-1-(5-bromo-2-fluorophenyl)propan-2-ol
CID 82779362
2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine
CID 63507943

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene?
The IUPAC name of 4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene (CID 79453032) is 4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene is CC(CBr)(CBr)Cc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene?
The InChIKey is HKDDVPRBAHGXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br3F/c1-11(6-12,7-13)5-8-4-9(14)2-3-10(8)15/h2-4H,5-7H2,1H3.
What are the key properties of 4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene?
4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene has a molecular weight of 402.93 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene is sourced from PubChem (CID 79453032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).