5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene

C13H18Br2O — CID 107896183

IUPAC5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1c(C)cc(Br)cc1CBr
InChIInChI=1S/C13H18Br2O/c1-4-5-10(3)16-13-9(2)6-12(15)7-11(13)8-14/h6-7,10H,4-5,8H2,1-3H3
InChIKeyFZKGSFDPNYJUDY-UHFFFAOYSA-N
MW350.09 g/mol
LogP5.22
Rot. Bonds5

About 5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene

5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene (PubChem CID 107896183) has the molecular formula C13H18Br2O and a molecular weight of 350.09 g/mol. Its IUPAC name is 5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene.

Molecular Properties

Compound Name5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene
PubChem CID107896183
Molecular FormulaC13H18Br2O
Molecular Weight350.09 g/mol
Exact Mass347.97
IUPAC Name5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1c(C)cc(Br)cc1CBr
InChIInChI=1S/C13H18Br2O/c1-4-5-10(3)16-13-9(2)6-12(15)7-11(13)8-14/h6-7,10H,4-5,8H2,1-3H3
InChIKeyFZKGSFDPNYJUDY-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.09
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-3-methyl-2-pentan-2-yloxyphenyl)ethanamine
CID 107885585
5-(chloromethyl)-1,3-dimethyl-2-pentan-2-yloxybenzene
CID 107896120
ethyl 2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]pentanoate
CID 115960928
5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene
CID 114200337
2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
CID 112621327
5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene
CID 112621406
5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
CID 112621311
N-[(3,5-dimethyl-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 107890682
1-(3-methyl-2-pentan-2-yloxyphenyl)propan-2-amine
CID 107885578
1-bromo-5-(bromomethyl)-3-ethoxy-2-pentan-2-yloxybenzene
CID 114013775
1-(bromomethyl)-2-pentan-2-yloxybenzene
CID 107896126
5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 116616493

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene?
The IUPAC name of 5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene (CID 107896183) is 5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene.
What is the SMILES notation for 5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene?
The canonical SMILES for 5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene is CCCC(C)Oc1c(C)cc(Br)cc1CBr.
What is the InChIKey of 5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene?
The InChIKey is FZKGSFDPNYJUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O/c1-4-5-10(3)16-13-9(2)6-12(15)7-11(13)8-14/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of 5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene?
5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene has a molecular weight of 350.09 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene is sourced from PubChem (CID 107896183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).