4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene

C17H18BrClO — CID 63566959

IUPAC4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene
SMILESCCC(C)c1ccccc1Oc1cc(Br)ccc1CCl
InChIInChI=1S/C17H18BrClO/c1-3-12(2)15-6-4-5-7-16(15)20-17-10-14(18)9-8-13(17)11-19/h4-10,12H,3,11H2,1-2H3
InChIKeyKNVGUVISLYNUDK-UHFFFAOYSA-N
MW353.69 g/mol
LogP6.49
Rot. Bonds5

About 4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene

4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene (PubChem CID 63566959) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene
PubChem CID63566959
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene
SMILESCCC(C)c1ccccc1Oc1cc(Br)ccc1CCl
InChIInChI=1S/C17H18BrClO/c1-3-12(2)15-6-4-5-7-16(15)20-17-10-14(18)9-8-13(17)11-19/h4-10,12H,3,11H2,1-2H3
InChIKeyKNVGUVISLYNUDK-UHFFFAOYSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 56.49
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

4-bromo-1-(chloromethyl)-2-(2-ethylphenoxy)benzene
CID 43365212
[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine
CID 114889865
1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 82959280
4-bromo-2-(chloromethyl)-1-(2-ethoxyphenoxy)benzene
CID 114061651
4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene
CID 107087329
(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 63541744
4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene
CID 43365197
3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid
CID 82789766
1-[2-(4-bromo-2-chlorophenoxy)phenyl]propan-1-ol
CID 112679109
(1R)-1-[2-(2-butan-2-ylphenoxy)-5-fluorophenyl]ethanol
CID 63541276
2-[4-bromo-2-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
CID 115402942
2-(2-butan-2-ylphenoxy)-5-(chloromethyl)pyridine
CID 61268989

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene?
The IUPAC name of 4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene (CID 63566959) is 4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene.
What is the SMILES notation for 4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene?
The canonical SMILES for 4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene is CCC(C)c1ccccc1Oc1cc(Br)ccc1CCl.
What is the InChIKey of 4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene?
The InChIKey is KNVGUVISLYNUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-3-12(2)15-6-4-5-7-16(15)20-17-10-14(18)9-8-13(17)11-19/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene?
4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene has a molecular weight of 353.69 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene is sourced from PubChem (CID 63566959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).