1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene

C16H22Br2O2 — CID 64738583

IUPAC1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene
SMILESCOc1cc(CBr)cc(Br)c1OC1CCC(C)C(C)C1
InChIInChI=1S/C16H22Br2O2/c1-10-4-5-13(6-11(10)2)20-16-14(18)7-12(9-17)8-15(16)19-3/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeyDLVZCSCKBROBNZ-UHFFFAOYSA-N
MW406.16 g/mol
LogP5.56
Rot. Bonds4

About 1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene

1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene (PubChem CID 64738583) has the molecular formula C16H22Br2O2 and a molecular weight of 406.16 g/mol. Its IUPAC name is 1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene
PubChem CID64738583
Molecular FormulaC16H22Br2O2
Molecular Weight406.16 g/mol
Exact Mass404.00
IUPAC Name1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene
SMILESCOc1cc(CBr)cc(Br)c1OC1CCC(C)C(C)C1
InChIInChI=1S/C16H22Br2O2/c1-10-4-5-13(6-11(10)2)20-16-14(18)7-12(9-17)8-15(16)19-3/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeyDLVZCSCKBROBNZ-UHFFFAOYSA-N
XLogP5.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.16
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene?
The IUPAC name of 1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene (CID 64738583) is 1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene.
What is the SMILES notation for 1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene?
The canonical SMILES for 1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene is COc1cc(CBr)cc(Br)c1OC1CCC(C)C(C)C1.
What is the InChIKey of 1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene?
The InChIKey is DLVZCSCKBROBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Br2O2/c1-10-4-5-13(6-11(10)2)20-16-14(18)7-12(9-17)8-15(16)19-3/h7-8,10-11,13H,4-6,9H2,1-3H3.
What are the key properties of 1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene?
1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene has a molecular weight of 406.16 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(bromomethyl)-2-(3,4-dimethylcyclohexyl)oxy-3-methoxybenzene is sourced from PubChem (CID 64738583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).