6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol

C8H11F3O — CID 11286811

IUPAC6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol
SMILESCC(C)C(C)(O)C#CC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-6(2)7(3,12)4-5-8(9,10)11/h6,12H,1-3H3
InChIKeyCLKRMMYVAZEYKM-UHFFFAOYSA-N
MW180.17 g/mol
LogP1.96
Rot. Bonds1

About 6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol

6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol (PubChem CID 11286811) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol.

Molecular Properties

Compound Name6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol
PubChem CID11286811
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol
SMILESCC(C)C(C)(O)C#CC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-6(2)7(3,12)4-5-8(9,10)11/h6,12H,1-3H3
InChIKeyCLKRMMYVAZEYKM-UHFFFAOYSA-N
XLogP1.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol 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 6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol?
The IUPAC name of 6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol (CID 11286811) is 6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol.
What is the SMILES notation for 6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol?
The canonical SMILES for 6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol is CC(C)C(C)(O)C#CC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol?
The InChIKey is CLKRMMYVAZEYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-6(2)7(3,12)4-5-8(9,10)11/h6,12H,1-3H3.
What are the key properties of 6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol?
6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol has a molecular weight of 180.17 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2,3-dimethylhex-4-yn-3-ol is sourced from PubChem (CID 11286811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).