1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene

C18H27Cl — CID 63460957

IUPAC1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene
SMILESCC1CCC(Cl)C(Cc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C18H27Cl/c1-13-5-10-17(19)15(11-13)12-14-6-8-16(9-7-14)18(2,3)4/h6-9,13,15,17H,5,10-12H2,1-4H3
InChIKeyJQPRVFMJTHMSHP-UHFFFAOYSA-N
MW278.87 g/mol
LogP5.57
Rot. Bonds2

About 1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene

1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene (PubChem CID 63460957) has the molecular formula C18H27Cl and a molecular weight of 278.87 g/mol. Its IUPAC name is 1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene
PubChem CID63460957
Molecular FormulaC18H27Cl
Molecular Weight278.87 g/mol
Exact Mass278.18
IUPAC Name1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene
SMILESCC1CCC(Cl)C(Cc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C18H27Cl/c1-13-5-10-17(19)15(11-13)12-14-6-8-16(9-7-14)18(2,3)4/h6-9,13,15,17H,5,10-12H2,1-4H3
InChIKeyJQPRVFMJTHMSHP-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.87
LogP ≤ 55.57
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-chloro-5-methylcyclohexyl)methyl]benzene?
The IUPAC name of 1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene (CID 63460957) is 1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene is CC1CCC(Cl)C(Cc2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene?
The InChIKey is JQPRVFMJTHMSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl/c1-13-5-10-17(19)15(11-13)12-14-6-8-16(9-7-14)18(2,3)4/h6-9,13,15,17H,5,10-12H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene?
1-tert-butyl-4-[(2-chloro-5-methylcyclohexyl)methyl]benzene has a molecular weight of 278.87 g/mol, XLogP of 5.57, 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-chloro-5-methylcyclohexyl)methyl]benzene is sourced from PubChem (CID 63460957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).