4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene

C17H18BrClO — CID 107086858

IUPAC4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene
SMILESCC(C)(C)c1ccc(Oc2ccc(CBr)cc2Cl)cc1
InChIInChI=1S/C17H18BrClO/c1-17(2,3)13-5-7-14(8-6-13)20-16-9-4-12(11-18)10-15(16)19/h4-10H,11H2,1-3H3
InChIKeyKVGVVTHTAASSLT-UHFFFAOYSA-N
MW353.69 g/mol
LogP6.32
Rot. Bonds3

About 4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene

4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene (PubChem CID 107086858) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene
PubChem CID107086858
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene
SMILESCC(C)(C)c1ccc(Oc2ccc(CBr)cc2Cl)cc1
InChIInChI=1S/C17H18BrClO/c1-17(2,3)13-5-7-14(8-6-13)20-16-9-4-12(11-18)10-15(16)19/h4-10H,11H2,1-3H3
InChIKeyKVGVVTHTAASSLT-UHFFFAOYSA-N
XLogP6.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 56.32
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-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087597
4-(bromomethyl)-2-chloro-1-(4-propan-2-ylphenoxy)benzene
CID 107086695
4-(bromomethyl)-2-chloro-1-(4-chloro-3-methylphenoxy)benzene
CID 107086354
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
1-[4-(bromomethyl)phenoxy]-2-chloro-4-fluorobenzene
CID 107087882
1,4-bis(bromomethyl)-2,5-bis(4-tert-butylphenoxy)benzene
CID 100945891
1-bromo-4-[4-(bromomethyl)-2-chlorophenoxy]-2-fluorobenzene
CID 107088717
[3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine
CID 82798328
4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde
CID 81151884
1,4-dibromo-2-[4-(bromomethyl)-2-chlorophenoxy]-5-methoxybenzene
CID 107088808
7-[4-(bromomethyl)-2-chlorophenoxy]quinoline
CID 107314175
4-(2-chloro-4-ethylphenoxy)aniline
CID 22413866

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene?
The IUPAC name of 4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene (CID 107086858) is 4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene.
What is the SMILES notation for 4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene?
The canonical SMILES for 4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene is CC(C)(C)c1ccc(Oc2ccc(CBr)cc2Cl)cc1.
What is the InChIKey of 4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene?
The InChIKey is KVGVVTHTAASSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-17(2,3)13-5-7-14(8-6-13)20-16-9-4-12(11-18)10-15(16)19/h4-10H,11H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene?
4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene has a molecular weight of 353.69 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene is sourced from PubChem (CID 107086858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).