2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene

C17H18Br2O — CID 63536019

IUPAC2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(COc2ccc(Br)cc2CBr)c(C)c1
InChIInChI=1S/C17H18Br2O/c1-11-6-12(2)16(13(3)7-11)10-20-17-5-4-15(19)8-14(17)9-18/h4-8H,9-10H2,1-3H3
InChIKeyUOTIRHLYUXJDDJ-UHFFFAOYSA-N
MW398.14 g/mol
LogP5.85
Rot. Bonds4

About 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene

2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene (PubChem CID 63536019) has the molecular formula C17H18Br2O and a molecular weight of 398.14 g/mol. Its IUPAC name is 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene
PubChem CID63536019
Molecular FormulaC17H18Br2O
Molecular Weight398.14 g/mol
Exact Mass395.97
IUPAC Name2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(COc2ccc(Br)cc2CBr)c(C)c1
InChIInChI=1S/C17H18Br2O/c1-11-6-12(2)16(13(3)7-11)10-20-17-5-4-15(19)8-14(17)9-18/h4-8H,9-10H2,1-3H3
InChIKeyUOTIRHLYUXJDDJ-UHFFFAOYSA-N
XLogP5.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.14
LogP ≤ 55.85
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

[5-bromo-2-[(2,4,6-trimethylphenyl)methoxy]phenyl]methanol
CID 63533092
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
CID 63536193
2-[(5-bromo-2-methylphenoxy)methyl]-1,3,5-trimethylbenzene
CID 107284300
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene
CID 63535753
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-dichlorobenzene
CID 55222863
4-bromo-2-(bromomethyl)-1-(2-methoxyethoxy)benzene
CID 43141619
1-[(5-bromo-2-methoxyphenyl)methoxy]-2,3,5-trimethylbenzene
CID 63457710
1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
CID 63536416
4-bromo-2-(bromomethyl)-1-[(3-methoxyphenyl)methoxy]benzene
CID 43141621
1-[(5-bromo-2-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 64763343
2-bromo-4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-fluorobenzene
CID 63534999
[5-fluoro-2-[(2,4,6-trimethylphenyl)methoxy]phenyl]methanol
CID 107698387

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene (CID 63536019) is 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(COc2ccc(Br)cc2CBr)c(C)c1.
What is the InChIKey of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene?
The InChIKey is UOTIRHLYUXJDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O/c1-11-6-12(2)16(13(3)7-11)10-20-17-5-4-15(19)8-14(17)9-18/h4-8H,9-10H2,1-3H3.
What are the key properties of 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene?
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene has a molecular weight of 398.14 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 63536019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).