1-ethynyl-1,2-difluorocyclohexane

C8H10F2 — CID 87925061

IUPAC1-ethynyl-1,2-difluorocyclohexane
SMILESC#CC1(F)CCCCC1F
InChIInChI=1S/C8H10F2/c1-2-8(10)6-4-3-5-7(8)9/h1,7H,3-6H2
InChIKeyYQLXAGOCGJIRHO-UHFFFAOYSA-N
MW144.16 g/mol
LogP2.24
Rot. Bonds

About 1-ethynyl-1,2-difluorocyclohexane

1-ethynyl-1,2-difluorocyclohexane (PubChem CID 87925061) has the molecular formula C8H10F2 and a molecular weight of 144.16 g/mol. Its IUPAC name is 1-ethynyl-1,2-difluorocyclohexane.

Molecular Properties

Compound Name1-ethynyl-1,2-difluorocyclohexane
PubChem CID87925061
Molecular FormulaC8H10F2
Molecular Weight144.16 g/mol
Exact Mass144.08
IUPAC Name1-ethynyl-1,2-difluorocyclohexane
SMILESC#CC1(F)CCCCC1F
InChIInChI=1S/C8H10F2/c1-2-8(10)6-4-3-5-7(8)9/h1,7H,3-6H2
InChIKeyYQLXAGOCGJIRHO-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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-1,2-difluorocyclohexane?
The IUPAC name of 1-ethynyl-1,2-difluorocyclohexane (CID 87925061) is 1-ethynyl-1,2-difluorocyclohexane.
What is the SMILES notation for 1-ethynyl-1,2-difluorocyclohexane?
The canonical SMILES for 1-ethynyl-1,2-difluorocyclohexane is C#CC1(F)CCCCC1F.
What is the InChIKey of 1-ethynyl-1,2-difluorocyclohexane?
The InChIKey is YQLXAGOCGJIRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2/c1-2-8(10)6-4-3-5-7(8)9/h1,7H,3-6H2.
What are the key properties of 1-ethynyl-1,2-difluorocyclohexane?
1-ethynyl-1,2-difluorocyclohexane has a molecular weight of 144.16 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-1,2-difluorocyclohexane is sourced from PubChem (CID 87925061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).