1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene

C18H26BrCl — CID 66048707

IUPAC1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene
SMILESCC(C)(C)C1CCC(CBr)(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H26BrCl/c1-17(2,3)15-8-10-18(13-19,11-9-15)12-14-6-4-5-7-16(14)20/h4-7,15H,8-13H2,1-3H3
InChIKeyGHPWAKLUVCDCMC-UHFFFAOYSA-N
MW357.76 g/mol
LogP6.50
Rot. Bonds3

About 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene

1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene (PubChem CID 66048707) has the molecular formula C18H26BrCl and a molecular weight of 357.76 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene
PubChem CID66048707
Molecular FormulaC18H26BrCl
Molecular Weight357.76 g/mol
Exact Mass356.09
IUPAC Name1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene
SMILESCC(C)(C)C1CCC(CBr)(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H26BrCl/c1-17(2,3)15-8-10-18(13-19,11-9-15)12-14-6-4-5-7-16(14)20/h4-7,15H,8-13H2,1-3H3
InChIKeyGHPWAKLUVCDCMC-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.76
LogP ≤ 56.50
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-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene?
The IUPAC name of 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene (CID 66048707) is 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene?
The canonical SMILES for 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene is CC(C)(C)C1CCC(CBr)(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene?
The InChIKey is GHPWAKLUVCDCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrCl/c1-17(2,3)15-8-10-18(13-19,11-9-15)12-14-6-4-5-7-16(14)20/h4-7,15H,8-13H2,1-3H3.
What are the key properties of 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene?
1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene has a molecular weight of 357.76 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene is sourced from PubChem (CID 66048707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).