1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene

C18H20BrClO — CID 107086562

IUPAC1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene
SMILESCc1ccc(Oc2cccc(Cl)c2CBr)c(C(C)(C)C)c1
InChIInChI=1S/C18H20BrClO/c1-12-8-9-17(14(10-12)18(2,3)4)21-16-7-5-6-15(20)13(16)11-19/h5-10H,11H2,1-4H3
InChIKeyUNGZLXWZUGXJIA-UHFFFAOYSA-N
MW367.71 g/mol
LogP6.63
Rot. Bonds3

About 1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene

1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene (PubChem CID 107086562) has the molecular formula C18H20BrClO and a molecular weight of 367.71 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene
PubChem CID107086562
Molecular FormulaC18H20BrClO
Molecular Weight367.71 g/mol
Exact Mass366.04
IUPAC Name1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene
SMILESCc1ccc(Oc2cccc(Cl)c2CBr)c(C(C)(C)C)c1
InChIInChI=1S/C18H20BrClO/c1-12-8-9-17(14(10-12)18(2,3)4)21-16-7-5-6-15(20)13(16)11-19/h5-10H,11H2,1-4H3
InChIKeyUNGZLXWZUGXJIA-UHFFFAOYSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 56.63
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-(2-tert-butyl-4-methylphenoxy)-6-chlorophenyl]methanol
CID 28945992
1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene
CID 63565889
2-(bromomethyl)-1-(4-bromo-2-methylphenoxy)-3-chlorobenzene
CID 107088464
1-[2-(bromomethyl)-3-chlorophenoxy]-2-chloro-4-fluorobenzene
CID 107087872
2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
CID 113276988
4-(2-tert-butyl-4-methylphenoxy)-3,5-dichloroaniline
CID 106890935
2-(bromomethyl)-1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 113277003
1-chloro-2-(chloromethyl)-3-(2,5-dimethylphenoxy)benzene
CID 28947175
[2-chloro-6-(2,5-dimethylphenoxy)phenyl]methanamine
CID 28966143
6-(2-tert-butyl-4-methylphenoxy)-3-chloro-2-(chloromethyl)pyridine
CID 63446405
1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088451
4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
CID 114902345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene (CID 107086562) is 1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene is Cc1ccc(Oc2cccc(Cl)c2CBr)c(C(C)(C)C)c1.
What is the InChIKey of 1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene?
The InChIKey is UNGZLXWZUGXJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClO/c1-12-8-9-17(14(10-12)18(2,3)4)21-16-7-5-6-15(20)13(16)11-19/h5-10H,11H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene?
1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene has a molecular weight of 367.71 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-chlorophenoxy]-2-tert-butyl-4-methylbenzene is sourced from PubChem (CID 107086562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).