1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene

C17H25Cl — CID 63461490

IUPAC1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene
SMILESCC(C)(C)c1ccc(CC2CCCCC2Cl)cc1
InChIInChI=1S/C17H25Cl/c1-17(2,3)15-10-8-13(9-11-15)12-14-6-4-5-7-16(14)18/h8-11,14,16H,4-7,12H2,1-3H3
InChIKeyPGZYHMVERNCMPM-UHFFFAOYSA-N
MW264.84 g/mol
LogP5.32
Rot. Bonds2

About 1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene

1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene (PubChem CID 63461490) has the molecular formula C17H25Cl and a molecular weight of 264.84 g/mol. Its IUPAC name is 1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene
PubChem CID63461490
Molecular FormulaC17H25Cl
Molecular Weight264.84 g/mol
Exact Mass264.16
IUPAC Name1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene
SMILESCC(C)(C)c1ccc(CC2CCCCC2Cl)cc1
InChIInChI=1S/C17H25Cl/c1-17(2,3)15-10-8-13(9-11-15)12-14-6-4-5-7-16(14)18/h8-11,14,16H,4-7,12H2,1-3H3
InChIKeyPGZYHMVERNCMPM-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.84
LogP ≤ 55.32
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-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene?
The IUPAC name of 1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene (CID 63461490) is 1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene is CC(C)(C)c1ccc(CC2CCCCC2Cl)cc1.
What is the InChIKey of 1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene?
The InChIKey is PGZYHMVERNCMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl/c1-17(2,3)15-10-8-13(9-11-15)12-14-6-4-5-7-16(14)18/h8-11,14,16H,4-7,12H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene?
1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene has a molecular weight of 264.84 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(2-chlorocyclohexyl)methyl]benzene is sourced from PubChem (CID 63461490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).