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

C16H16Br2O — CID 63536193

IUPAC1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(COc2ccc(Br)cc2CBr)c1
InChIInChI=1S/C16H16Br2O/c1-11-5-12(2)7-13(6-11)10-19-16-4-3-15(18)8-14(16)9-17/h3-8H,9-10H2,1-2H3
InChIKeyIWFIFTYSPNVRTC-UHFFFAOYSA-N
MW384.11 g/mol
LogP5.54
Rot. Bonds4

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

1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene (PubChem CID 63536193) has the molecular formula C16H16Br2O and a molecular weight of 384.11 g/mol. Its IUPAC name is 1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
PubChem CID63536193
Molecular FormulaC16H16Br2O
Molecular Weight384.11 g/mol
Exact Mass381.96
IUPAC Name1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(COc2ccc(Br)cc2CBr)c1
InChIInChI=1S/C16H16Br2O/c1-11-5-12(2)7-13(6-11)10-19-16-4-3-15(18)8-14(16)9-17/h3-8H,9-10H2,1-2H3
InChIKeyIWFIFTYSPNVRTC-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.11
LogP ≤ 55.54
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

1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
CID 63536416
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3,5-trimethylbenzene
CID 63536019
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene
CID 63535753
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604
1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
CID 63534399
2-bromo-4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-fluorobenzene
CID 63534999
4-bromo-2-(bromomethyl)-1-[(3-methoxyphenyl)methoxy]benzene
CID 43141621
(1R)-1-[4-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanol
CID 102948817
4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole
CID 62125859
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339533
4-bromo-2-(bromomethyl)-1-(2-methoxyethoxy)benzene
CID 43141619

Frequently Asked Questions

What is the IUPAC name of 1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene (CID 63536193) is 1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene is Cc1cc(C)cc(COc2ccc(Br)cc2CBr)c1.
What is the InChIKey of 1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene?
The InChIKey is IWFIFTYSPNVRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O/c1-11-5-12(2)7-13(6-11)10-19-16-4-3-15(18)8-14(16)9-17/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene?
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene has a molecular weight of 384.11 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene is sourced from PubChem (CID 63536193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).