6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one

C9H12F6O — CID 166927504

IUPAC6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one
SMILESCC(C)(C)C(=O)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O/c1-7(2,3)6(16)4-5(8(10,11)12)9(13,14)15/h5H,4H2,1-3H3
InChIKeyCZGMBPBEXLFHKA-UHFFFAOYSA-N
MW250.18 g/mol
LogP3.73
Rot. Bonds2

About 6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one

6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one (PubChem CID 166927504) has the molecular formula C9H12F6O and a molecular weight of 250.18 g/mol. Its IUPAC name is 6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one
PubChem CID166927504
Molecular FormulaC9H12F6O
Molecular Weight250.18 g/mol
Exact Mass250.08
IUPAC Name6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one
SMILESCC(C)(C)C(=O)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O/c1-7(2,3)6(16)4-5(8(10,11)12)9(13,14)15/h5H,4H2,1-3H3
InChIKeyCZGMBPBEXLFHKA-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloctan-3-one
CID 177455114
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
3,6,6-trimethylheptane-2,5-dione
CID 58992313
carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid
CID 87569366
6,6-dimethyl-3-(2-methylpropyl)heptane-2,5-dione
CID 167540042
6-hydroxy-2,2-dimethyloctan-3-one
CID 79428610
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
5-fluoro-2,2-dimethyldecan-3-one
CID 22934364

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one?
The IUPAC name of 6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one (CID 166927504) is 6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one.
What is the SMILES notation for 6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one?
The canonical SMILES for 6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one is CC(C)(C)C(=O)CC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one?
The InChIKey is CZGMBPBEXLFHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O/c1-7(2,3)6(16)4-5(8(10,11)12)9(13,14)15/h5H,4H2,1-3H3.
What are the key properties of 6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one?
6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one has a molecular weight of 250.18 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one is sourced from PubChem (CID 166927504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).