2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene

C17H23BrCl2 — CID 64767524

IUPAC2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene
SMILESCC1CCC(C(C)(C)Cc2c(Cl)cccc2Cl)C(Br)C1
InChIInChI=1S/C17H23BrCl2/c1-11-7-8-13(14(18)9-11)17(2,3)10-12-15(19)5-4-6-16(12)20/h4-6,11,13-14H,7-10H2,1-3H3
InChIKeyDXMQSDMKWMIULT-UHFFFAOYSA-N
MW378.18 g/mol
LogP6.76
Rot. Bonds3

About 2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene

2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene (PubChem CID 64767524) has the molecular formula C17H23BrCl2 and a molecular weight of 378.18 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene.

Molecular Properties

Compound Name2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene
PubChem CID64767524
Molecular FormulaC17H23BrCl2
Molecular Weight378.18 g/mol
Exact Mass376.04
IUPAC Name2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene
SMILESCC1CCC(C(C)(C)Cc2c(Cl)cccc2Cl)C(Br)C1
InChIInChI=1S/C17H23BrCl2/c1-11-7-8-13(14(18)9-11)17(2,3)10-12-15(19)5-4-6-16(12)20/h4-6,11,13-14H,7-10H2,1-3H3
InChIKeyDXMQSDMKWMIULT-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.18
LogP ≤ 56.76
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 2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene?
The IUPAC name of 2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene (CID 64767524) is 2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene.
What is the SMILES notation for 2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene?
The canonical SMILES for 2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene is CC1CCC(C(C)(C)Cc2c(Cl)cccc2Cl)C(Br)C1.
What is the InChIKey of 2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene?
The InChIKey is DXMQSDMKWMIULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrCl2/c1-11-7-8-13(14(18)9-11)17(2,3)10-12-15(19)5-4-6-16(12)20/h4-6,11,13-14H,7-10H2,1-3H3.
What are the key properties of 2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene?
2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene has a molecular weight of 378.18 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-methylcyclohexyl)-2-methylpropyl]-1,3-dichlorobenzene is sourced from PubChem (CID 64767524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).