6,6,6-trifluoro-1,1-dimethoxyhexan-2-one

C8H13F3O3 — CID 115515969

IUPAC6,6,6-trifluoro-1,1-dimethoxyhexan-2-one
SMILESCOC(OC)C(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-13-7(14-2)6(12)4-3-5-8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyYBGLFVRPPDECNL-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.91
Rot. Bonds6

About 6,6,6-trifluoro-1,1-dimethoxyhexan-2-one

6,6,6-trifluoro-1,1-dimethoxyhexan-2-one (PubChem CID 115515969) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is 6,6,6-trifluoro-1,1-dimethoxyhexan-2-one.

Molecular Properties

Compound Name6,6,6-trifluoro-1,1-dimethoxyhexan-2-one
PubChem CID115515969
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Name6,6,6-trifluoro-1,1-dimethoxyhexan-2-one
SMILESCOC(OC)C(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-13-7(14-2)6(12)4-3-5-8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyYBGLFVRPPDECNL-UHFFFAOYSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6,6,6-trifluoro-1,1-dimethoxyhexan-2-one 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-1,1-dimethoxyhexan-2-one?
The IUPAC name of 6,6,6-trifluoro-1,1-dimethoxyhexan-2-one (CID 115515969) is 6,6,6-trifluoro-1,1-dimethoxyhexan-2-one.
What is the SMILES notation for 6,6,6-trifluoro-1,1-dimethoxyhexan-2-one?
The canonical SMILES for 6,6,6-trifluoro-1,1-dimethoxyhexan-2-one is COC(OC)C(=O)CCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-1,1-dimethoxyhexan-2-one?
The InChIKey is YBGLFVRPPDECNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-13-7(14-2)6(12)4-3-5-8(9,10)11/h7H,3-5H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-1,1-dimethoxyhexan-2-one?
6,6,6-trifluoro-1,1-dimethoxyhexan-2-one has a molecular weight of 214.18 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-1,1-dimethoxyhexan-2-one is sourced from PubChem (CID 115515969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).