1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene

C17H24BrCl — CID 63459518

IUPAC1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene
SMILESCC(C)(C)C1CCC(Cl)C(Cc2ccccc2Br)C1
InChIInChI=1S/C17H24BrCl/c1-17(2,3)14-8-9-16(19)13(11-14)10-12-6-4-5-7-15(12)18/h4-7,13-14,16H,8-11H2,1-3H3
InChIKeyYZDCVTCWMHTQDK-UHFFFAOYSA-N
MW343.74 g/mol
LogP6.06
Rot. Bonds2

About 1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene

1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene (PubChem CID 63459518) has the molecular formula C17H24BrCl and a molecular weight of 343.74 g/mol. Its IUPAC name is 1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene
PubChem CID63459518
Molecular FormulaC17H24BrCl
Molecular Weight343.74 g/mol
Exact Mass342.07
IUPAC Name1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene
SMILESCC(C)(C)C1CCC(Cl)C(Cc2ccccc2Br)C1
InChIInChI=1S/C17H24BrCl/c1-17(2,3)14-8-9-16(19)13(11-14)10-12-6-4-5-7-15(12)18/h4-7,13-14,16H,8-11H2,1-3H3
InChIKeyYZDCVTCWMHTQDK-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.74
LogP ≤ 56.06
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-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene?
The IUPAC name of 1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene (CID 63459518) is 1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene.
What is the SMILES notation for 1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene?
The canonical SMILES for 1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene is CC(C)(C)C1CCC(Cl)C(Cc2ccccc2Br)C1.
What is the InChIKey of 1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene?
The InChIKey is YZDCVTCWMHTQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrCl/c1-17(2,3)14-8-9-16(19)13(11-14)10-12-6-4-5-7-15(12)18/h4-7,13-14,16H,8-11H2,1-3H3.
What are the key properties of 1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene?
1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene has a molecular weight of 343.74 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]benzene is sourced from PubChem (CID 63459518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).