1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane

C20H31F — CID 142188178

IUPAC1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane
SMILESFC1CCCCC1C1CCC(C#CC2CCCCC2)CC1
InChIInChI=1S/C20H31F/c21-20-9-5-4-8-19(20)18-14-12-17(13-15-18)11-10-16-6-2-1-3-7-16/h16-20H,1-9,12-15H2
InChIKeyIPLKHEJCKUILDB-UHFFFAOYSA-N
MW290.47 g/mol
LogP5.90
Rot. Bonds1

About 1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane

1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane (PubChem CID 142188178) has the molecular formula C20H31F and a molecular weight of 290.47 g/mol. Its IUPAC name is 1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane
PubChem CID142188178
Molecular FormulaC20H31F
Molecular Weight290.47 g/mol
Exact Mass290.24
IUPAC Name1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane
SMILESFC1CCCCC1C1CCC(C#CC2CCCCC2)CC1
InChIInChI=1S/C20H31F/c21-20-9-5-4-8-19(20)18-14-12-17(13-15-18)11-10-16-6-2-1-3-7-16/h16-20H,1-9,12-15H2
InChIKeyIPLKHEJCKUILDB-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.47
LogP ≤ 55.90
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-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane?
The IUPAC name of 1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane (CID 142188178) is 1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane.
What is the SMILES notation for 1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane?
The canonical SMILES for 1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane is FC1CCCCC1C1CCC(C#CC2CCCCC2)CC1.
What is the InChIKey of 1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane?
The InChIKey is IPLKHEJCKUILDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F/c21-20-9-5-4-8-19(20)18-14-12-17(13-15-18)11-10-16-6-2-1-3-7-16/h16-20H,1-9,12-15H2.
What are the key properties of 1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane?
1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane has a molecular weight of 290.47 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane is sourced from PubChem (CID 142188178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).