5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene

C15H20BrClO — CID 112621258

IUPAC5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene
SMILESCc1cc(Br)cc(CCl)c1OC1CCC(C)CC1
InChIInChI=1S/C15H20BrClO/c1-10-3-5-14(6-4-10)18-15-11(2)7-13(16)8-12(15)9-17/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyWKTRPYUEHXIZLG-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.45
Rot. Bonds3

About 5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene

5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene (PubChem CID 112621258) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene.

Molecular Properties

Compound Name5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene
PubChem CID112621258
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene
SMILESCc1cc(Br)cc(CCl)c1OC1CCC(C)CC1
InChIInChI=1S/C15H20BrClO/c1-10-3-5-14(6-4-10)18-15-11(2)7-13(16)8-12(15)9-17/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyWKTRPYUEHXIZLG-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene?
The IUPAC name of 5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene (CID 112621258) is 5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene.
What is the SMILES notation for 5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene?
The canonical SMILES for 5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene is Cc1cc(Br)cc(CCl)c1OC1CCC(C)CC1.
What is the InChIKey of 5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene?
The InChIKey is WKTRPYUEHXIZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-10-3-5-14(6-4-10)18-15-11(2)7-13(16)8-12(15)9-17/h7-8,10,14H,3-6,9H2,1-2H3.
What are the key properties of 5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene?
5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene has a molecular weight of 331.68 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene is sourced from PubChem (CID 112621258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).