1,1,1-trifluoro-5,5-dimethylhexan-2-one

C8H13F3O — CID 58459502

IUPAC1,1,1-trifluoro-5,5-dimethylhexan-2-one
SMILESCC(C)(C)CCC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O/c1-7(2,3)5-4-6(12)8(9,10)11/h4-5H2,1-3H3
InChIKeyXEBVOFICFXBMBG-UHFFFAOYSA-N
MW182.18 g/mol
LogP2.94
Rot. Bonds2

About 1,1,1-trifluoro-5,5-dimethylhexan-2-one

1,1,1-trifluoro-5,5-dimethylhexan-2-one (PubChem CID 58459502) has the molecular formula C8H13F3O and a molecular weight of 182.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-5,5-dimethylhexan-2-one
PubChem CID58459502
Molecular FormulaC8H13F3O
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name1,1,1-trifluoro-5,5-dimethylhexan-2-one
SMILESCC(C)(C)CCC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O/c1-7(2,3)5-4-6(12)8(9,10)11/h4-5H2,1-3H3
InChIKeyXEBVOFICFXBMBG-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,1,1-trifluoro-5,5-dimethylhexan-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

Related Compounds

1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione
CID 89830
1,1,1,2,2-Pentafluoro-6,6-dimethylheptane-3,5-dione
CID 75067
3,3-Difluoro-6,6-dimethylheptan-2-one
CID 54408621
1-(3,3-Difluoro-1-methylcyclobutyl)ethan-1-one
CID 20614512
1,1,1-Trifluoro-4,4-dimethylpentan-3-one
CID 21334196
Pivalyltrifluoroacetylacetone
CID 87190106
Pivalylfluoroacetone
CID 87190127
2-(Difluoromethyl)-2-methylcyclobutan-1-one
CID 11378513
1,1-Difluoro-5,5-dimethylhexane-2,4-dione
CID 15306734
1-(3-(Trifluoromethyl)bicyclo(1.1.1)pentan-1-yl)ethan-1-one
CID 165884898
5,5-Bis(trifluoromethyl)-6,6,6-trifluoro-2,4-hexanedione
CID 12858173
1,2,2-Trifluoro-4,4-dimethylpentan-3-one
CID 15507741

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5,5-dimethylhexan-2-one?
The IUPAC name of 1,1,1-trifluoro-5,5-dimethylhexan-2-one (CID 58459502) is 1,1,1-trifluoro-5,5-dimethylhexan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-5,5-dimethylhexan-2-one?
The canonical SMILES for 1,1,1-trifluoro-5,5-dimethylhexan-2-one is CC(C)(C)CCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5,5-dimethylhexan-2-one?
The InChIKey is XEBVOFICFXBMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O/c1-7(2,3)5-4-6(12)8(9,10)11/h4-5H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-5,5-dimethylhexan-2-one?
1,1,1-trifluoro-5,5-dimethylhexan-2-one has a molecular weight of 182.18 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5,5-dimethylhexan-2-one is sourced from PubChem (CID 58459502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).