1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene

C18H25Br3 — CID 81474291

IUPAC1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Br)C2CCC(C(C)(C)C)CC2)cc1Br
InChIInChI=1S/C18H25Br3/c1-11-9-16(20)14(10-15(11)19)17(21)12-5-7-13(8-6-12)18(2,3)4/h9-10,12-13,17H,5-8H2,1-4H3
InChIKeyCMJAQHJPRHTFFL-UHFFFAOYSA-N
MW481.11 g/mol
LogP7.81
Rot. Bonds2

About 1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene

1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene (PubChem CID 81474291) has the molecular formula C18H25Br3 and a molecular weight of 481.11 g/mol. Its IUPAC name is 1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene
PubChem CID81474291
Molecular FormulaC18H25Br3
Molecular Weight481.11 g/mol
Exact Mass477.95
IUPAC Name1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Br)C2CCC(C(C)(C)C)CC2)cc1Br
InChIInChI=1S/C18H25Br3/c1-11-9-16(20)14(10-15(11)19)17(21)12-5-7-13(8-6-12)18(2,3)4/h9-10,12-13,17H,5-8H2,1-4H3
InChIKeyCMJAQHJPRHTFFL-UHFFFAOYSA-N
XLogP7.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.11
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene (CID 81474291) is 1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene is Cc1cc(Br)c(C(Br)C2CCC(C(C)(C)C)CC2)cc1Br.
What is the InChIKey of 1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene?
The InChIKey is CMJAQHJPRHTFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Br3/c1-11-9-16(20)14(10-15(11)19)17(21)12-5-7-13(8-6-12)18(2,3)4/h9-10,12-13,17H,5-8H2,1-4H3.
What are the key properties of 1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene?
1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene has a molecular weight of 481.11 g/mol, XLogP of 7.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene is sourced from PubChem (CID 81474291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).