1-ethynyl-4-fluorocyclohexane

C8H11F — CID 54011429

IUPAC1-ethynyl-4-fluorocyclohexane
SMILESC#CC1CCC(F)CC1
InChIInChI=1S/C8H11F/c1-2-7-3-5-8(9)6-4-7/h1,7-8H,3-6H2
InChIKeyTWVFLNSKOHXQPI-UHFFFAOYSA-N
MW126.17 g/mol
LogP2.15
Rot. Bonds

About 1-ethynyl-4-fluorocyclohexane

1-ethynyl-4-fluorocyclohexane (PubChem CID 54011429) has the molecular formula C8H11F and a molecular weight of 126.17 g/mol. Its IUPAC name is 1-ethynyl-4-fluorocyclohexane.

Molecular Properties

Compound Name1-ethynyl-4-fluorocyclohexane
PubChem CID54011429
Molecular FormulaC8H11F
Molecular Weight126.17 g/mol
Exact Mass126.08
IUPAC Name1-ethynyl-4-fluorocyclohexane
SMILESC#CC1CCC(F)CC1
InChIInChI=1S/C8H11F/c1-2-7-3-5-8(9)6-4-7/h1,7-8H,3-6H2
InChIKeyTWVFLNSKOHXQPI-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.17
LogP ≤ 52.15
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-ethynyl-4-fluorocyclohexane?
The IUPAC name of 1-ethynyl-4-fluorocyclohexane (CID 54011429) is 1-ethynyl-4-fluorocyclohexane.
What is the SMILES notation for 1-ethynyl-4-fluorocyclohexane?
The canonical SMILES for 1-ethynyl-4-fluorocyclohexane is C#CC1CCC(F)CC1.
What is the InChIKey of 1-ethynyl-4-fluorocyclohexane?
The InChIKey is TWVFLNSKOHXQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F/c1-2-7-3-5-8(9)6-4-7/h1,7-8H,3-6H2.
What are the key properties of 1-ethynyl-4-fluorocyclohexane?
1-ethynyl-4-fluorocyclohexane has a molecular weight of 126.17 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-fluorocyclohexane is sourced from PubChem (CID 54011429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).