1-chloro-4-(2-cyclohexylethynyl)benzene

C14H15Cl — CID 11514056

IUPAC1-chloro-4-(2-cyclohexylethynyl)benzene
SMILESClc1ccc(C#CC2CCCCC2)cc1
InChIInChI=1S/C14H15Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h8-12H,1-5H2
InChIKeyPWIHRAMRVLABQC-UHFFFAOYSA-N
MW218.73 g/mol
LogP4.27
Rot. Bonds

About 1-chloro-4-(2-cyclohexylethynyl)benzene

1-chloro-4-(2-cyclohexylethynyl)benzene (PubChem CID 11514056) has the molecular formula C14H15Cl and a molecular weight of 218.73 g/mol. Its IUPAC name is 1-chloro-4-(2-cyclohexylethynyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-cyclohexylethynyl)benzene
PubChem CID11514056
Molecular FormulaC14H15Cl
Molecular Weight218.73 g/mol
Exact Mass218.09
IUPAC Name1-chloro-4-(2-cyclohexylethynyl)benzene
SMILESClc1ccc(C#CC2CCCCC2)cc1
InChIInChI=1S/C14H15Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h8-12H,1-5H2
InChIKeyPWIHRAMRVLABQC-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-cyclohexylethynyl)benzene?
The IUPAC name of 1-chloro-4-(2-cyclohexylethynyl)benzene (CID 11514056) is 1-chloro-4-(2-cyclohexylethynyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-cyclohexylethynyl)benzene?
The canonical SMILES for 1-chloro-4-(2-cyclohexylethynyl)benzene is Clc1ccc(C#CC2CCCCC2)cc1.
What is the InChIKey of 1-chloro-4-(2-cyclohexylethynyl)benzene?
The InChIKey is PWIHRAMRVLABQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h8-12H,1-5H2.
What are the key properties of 1-chloro-4-(2-cyclohexylethynyl)benzene?
1-chloro-4-(2-cyclohexylethynyl)benzene has a molecular weight of 218.73 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-cyclohexylethynyl)benzene is sourced from PubChem (CID 11514056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).