4-ethynyl-1,1-difluorocyclohexane

C8H10F2 — CID 118008773

IUPAC4-ethynyl-1,1-difluorocyclohexane
SMILESC#CC1CCC(F)(F)CC1
InChIInChI=1S/C8H10F2/c1-2-7-3-5-8(9,10)6-4-7/h1,7H,3-6H2
InChIKeyHURUIJYAMCRJOC-UHFFFAOYSA-N
MW144.16 g/mol
LogP2.45
Rot. Bonds

About 4-ethynyl-1,1-difluorocyclohexane

4-ethynyl-1,1-difluorocyclohexane (PubChem CID 118008773) has the molecular formula C8H10F2 and a molecular weight of 144.16 g/mol. Its IUPAC name is 4-ethynyl-1,1-difluorocyclohexane.

Molecular Properties

Compound Name4-ethynyl-1,1-difluorocyclohexane
PubChem CID118008773
Molecular FormulaC8H10F2
Molecular Weight144.16 g/mol
Exact Mass144.08
IUPAC Name4-ethynyl-1,1-difluorocyclohexane
SMILESC#CC1CCC(F)(F)CC1
InChIInChI=1S/C8H10F2/c1-2-7-3-5-8(9,10)6-4-7/h1,7H,3-6H2
InChIKeyHURUIJYAMCRJOC-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-ethynyl-1,1-difluorocyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,1-difluorocyclohexane?
The IUPAC name of 4-ethynyl-1,1-difluorocyclohexane (CID 118008773) is 4-ethynyl-1,1-difluorocyclohexane.
What is the SMILES notation for 4-ethynyl-1,1-difluorocyclohexane?
The canonical SMILES for 4-ethynyl-1,1-difluorocyclohexane is C#CC1CCC(F)(F)CC1.
What is the InChIKey of 4-ethynyl-1,1-difluorocyclohexane?
The InChIKey is HURUIJYAMCRJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2/c1-2-7-3-5-8(9,10)6-4-7/h1,7H,3-6H2.
What are the key properties of 4-ethynyl-1,1-difluorocyclohexane?
4-ethynyl-1,1-difluorocyclohexane has a molecular weight of 144.16 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,1-difluorocyclohexane is sourced from PubChem (CID 118008773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).