1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane

C17H27F — CID 18649830

IUPAC1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(C#CF)CC2)CC1
InChIInChI=1S/C17H27F/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18/h14-17H,2-11H2,1H3
InChIKeyZPLMMNVKXQGPFP-UHFFFAOYSA-N
MW250.40 g/mol
LogP5.33
Rot. Bonds3

About 1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane

1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 18649830) has the molecular formula C17H27F and a molecular weight of 250.40 g/mol. Its IUPAC name is 1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane
PubChem CID18649830
Molecular FormulaC17H27F
Molecular Weight250.40 g/mol
Exact Mass250.21
IUPAC Name1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(C#CF)CC2)CC1
InChIInChI=1S/C17H27F/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18/h14-17H,2-11H2,1H3
InChIKeyZPLMMNVKXQGPFP-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.40
LogP ≤ 55.33
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-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane (CID 18649830) is 1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane is CCCC1CCC(C2CCC(C#CF)CC2)CC1.
What is the InChIKey of 1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is ZPLMMNVKXQGPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18/h14-17H,2-11H2,1H3.
What are the key properties of 1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane?
1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 250.40 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethynyl)-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 18649830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).