1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene

C17H19Cl — CID 141176156

IUPAC1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene
SMILESCC(C)(C)c1ccc(-c2ccccc2CCl)cc1
InChIInChI=1S/C17H19Cl/c1-17(2,3)15-10-8-13(9-11-15)16-7-5-4-6-14(16)12-18/h4-11H,12H2,1-3H3
InChIKeyWCQHUSJWJVNPIM-UHFFFAOYSA-N
MW258.79 g/mol
LogP5.39
Rot. Bonds2

About 1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene

1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene (PubChem CID 141176156) has the molecular formula C17H19Cl and a molecular weight of 258.79 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene
PubChem CID141176156
Molecular FormulaC17H19Cl
Molecular Weight258.79 g/mol
Exact Mass258.12
IUPAC Name1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene
SMILESCC(C)(C)c1ccc(-c2ccccc2CCl)cc1
InChIInChI=1S/C17H19Cl/c1-17(2,3)15-10-8-13(9-11-15)16-7-5-4-6-14(16)12-18/h4-11H,12H2,1-3H3
InChIKeyWCQHUSJWJVNPIM-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.79
LogP ≤ 55.39
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-(chloromethyl)phenyl]benzene?
The IUPAC name of 1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene (CID 141176156) is 1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene is CC(C)(C)c1ccc(-c2ccccc2CCl)cc1.
What is the InChIKey of 1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene?
The InChIKey is WCQHUSJWJVNPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl/c1-17(2,3)15-10-8-13(9-11-15)16-7-5-4-6-14(16)12-18/h4-11H,12H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene?
1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene has a molecular weight of 258.79 g/mol, XLogP of 5.39, 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-(chloromethyl)phenyl]benzene is sourced from PubChem (CID 141176156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).