4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene

C17H18BrClO — CID 107087329

IUPAC4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene
SMILESCCC(C)c1ccccc1Oc1ccc(CBr)cc1Cl
InChIInChI=1S/C17H18BrClO/c1-3-12(2)14-6-4-5-7-16(14)20-17-9-8-13(11-18)10-15(17)19/h4-10,12H,3,11H2,1-2H3
InChIKeyGEGQJAVSBXKKEB-UHFFFAOYSA-N
MW353.69 g/mol
LogP6.54
Rot. Bonds5

About 4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene

4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene (PubChem CID 107087329) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene
PubChem CID107087329
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene
SMILESCCC(C)c1ccccc1Oc1ccc(CBr)cc1Cl
InChIInChI=1S/C17H18BrClO/c1-3-12(2)14-6-4-5-7-16(14)20-17-9-8-13(11-18)10-15(17)19/h4-10,12H,3,11H2,1-2H3
InChIKeyGEGQJAVSBXKKEB-UHFFFAOYSA-N
XLogP6.54
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 ≤ 56.54
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

[4-(2-butan-2-ylphenoxy)-3-methylphenyl]methanamine
CID 63458562
1,4-dibromo-2-[4-(bromomethyl)-2-chlorophenoxy]-5-methoxybenzene
CID 107088808
4-(bromomethyl)-2-chloro-1-(4-propan-2-ylphenoxy)benzene
CID 107086695
1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 82959280
1-[2-(4-bromo-2-chlorophenoxy)phenyl]propan-1-ol
CID 112679109
(1R)-1-[2-(2-butan-2-ylphenoxy)-5-fluorophenyl]ethanol
CID 63541276
1-[3-chloro-4-(2-ethoxyphenoxy)phenyl]propan-2-amine
CID 81159950
(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 63541744
4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene
CID 63566959
[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine
CID 114889865
2-(2-butan-2-ylphenoxy)-3-chloroaniline
CID 43101029
1-[2-(2-chloro-4-methylphenoxy)phenyl]propan-1-amine
CID 112678472

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene?
The IUPAC name of 4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene (CID 107087329) is 4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene?
The canonical SMILES for 4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene is CCC(C)c1ccccc1Oc1ccc(CBr)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene?
The InChIKey is GEGQJAVSBXKKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-3-12(2)14-6-4-5-7-16(14)20-17-9-8-13(11-18)10-15(17)19/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene?
4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene has a molecular weight of 353.69 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2-butan-2-ylphenoxy)-2-chlorobenzene is sourced from PubChem (CID 107087329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).