1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene

C18H20Br2O — CID 107087596

IUPAC1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene
SMILESCc1cc(C(C)(C)C)ccc1Oc1cc(Br)ccc1CBr
InChIInChI=1S/C18H20Br2O/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-10-15(20)7-5-13(17)11-19/h5-10H,11H2,1-4H3
InChIKeyBBUGSFPZBWXIJO-UHFFFAOYSA-N
MW412.17 g/mol
LogP6.74
Rot. Bonds3

About 1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene

1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene (PubChem CID 107087596) has the molecular formula C18H20Br2O and a molecular weight of 412.17 g/mol. Its IUPAC name is 1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene.

Molecular Properties

Compound Name1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene
PubChem CID107087596
Molecular FormulaC18H20Br2O
Molecular Weight412.17 g/mol
Exact Mass409.99
IUPAC Name1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene
SMILESCc1cc(C(C)(C)C)ccc1Oc1cc(Br)ccc1CBr
InChIInChI=1S/C18H20Br2O/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-10-15(20)7-5-13(17)11-19/h5-10H,11H2,1-4H3
InChIKeyBBUGSFPZBWXIJO-UHFFFAOYSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 56.74
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-2-(4-tert-butyl-2-methylphenoxy)phenyl]methanol
CID 43365121
1-[2-(bromomethyl)-4-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087609
1-[5-bromo-2-(bromomethyl)phenoxy]-2,3-dimethylbenzene
CID 107086768
[2-(4-tert-butyl-2-methylphenoxy)-4-methylphenyl]methanamine
CID 63456905
1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087600
1-[4-(bromomethyl)-2-chlorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087597
1-[5-bromo-2-(bromomethyl)phenoxy]-2,4-difluorobenzene
CID 107086532
4-bromo-1-(bromomethyl)-2-(3-fluoro-4-methylphenoxy)benzene
CID 107169735
4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene
CID 107088968
5-(bromomethyl)-2-(4-tert-butyl-2-methylphenoxy)pyrimidine
CID 107087606
1-(5-bromo-2-fluorophenoxy)-4-(bromomethyl)-2-methylbenzene
CID 107089318
[4-(4-tert-butyl-2-methylphenoxy)-3-methylphenyl]methanamine
CID 63456904

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene?
The IUPAC name of 1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene (CID 107087596) is 1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene.
What is the SMILES notation for 1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene?
The canonical SMILES for 1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene is Cc1cc(C(C)(C)C)ccc1Oc1cc(Br)ccc1CBr.
What is the InChIKey of 1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene?
The InChIKey is BBUGSFPZBWXIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O/c1-12-9-14(18(2,3)4)6-8-16(12)21-17-10-15(20)7-5-13(17)11-19/h5-10H,11H2,1-4H3.
What are the key properties of 1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene?
1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene has a molecular weight of 412.17 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(bromomethyl)phenoxy]-4-tert-butyl-2-methylbenzene is sourced from PubChem (CID 107087596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).