1,1,1-trifluoro-4,4-dimethylpentan-3-one

C7H11F3O — CID 21334196

IUPAC1,1,1-trifluoro-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CC(F)(F)F
InChIInChI=1S/C7H11F3O/c1-6(2,3)5(11)4-7(8,9)10/h4H2,1-3H3
InChIKeyJANHZSGHTOBDDU-UHFFFAOYSA-N
MW168.16 g/mol
LogP2.55
Rot. Bonds1

About 1,1,1-trifluoro-4,4-dimethylpentan-3-one

1,1,1-trifluoro-4,4-dimethylpentan-3-one (PubChem CID 21334196) has the molecular formula C7H11F3O and a molecular weight of 168.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4,4-dimethylpentan-3-one
PubChem CID21334196
Molecular FormulaC7H11F3O
Molecular Weight168.16 g/mol
Exact Mass168.08
IUPAC Name1,1,1-trifluoro-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CC(F)(F)F
InChIInChI=1S/C7H11F3O/c1-6(2,3)5(11)4-7(8,9)10/h4H2,1-3H3
InChIKeyJANHZSGHTOBDDU-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-Dimethyl-3-pentanone
CID 136363
1-Fluoro-3,3-dimethyl-2-butanone
CID 11263495
1-Fluoro-2,2,4,4-tetramethylpentan-3-one
CID 13238886
1,1,1-Trifluoro-2-methylpentan-3-one
CID 23236314
5,5-Difluoro-4-methylpentan-2-one
CID 145874762
1,1,1-Trifluoro-3,3-dimethyl-butan-2-one
CID 10855679
1,1,1-Trifluoromethylacetone
CID 57069019
2-(Difluoromethyl)-2-methylcyclobutan-1-one
CID 11378513
3-Fluoro-4,4-dimethylpentan-2-one
CID 13167249
1,1,1-Trifluoro-4-methylpentan-2-one
CID 13233786
1,1-Difluoro-4-methylpentan-2-one
CID 58239144
1,1,1-Trifluoro-5,5-dimethylhexan-2-one
CID 58459502

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4,4-dimethylpentan-3-one?
The IUPAC name of 1,1,1-trifluoro-4,4-dimethylpentan-3-one (CID 21334196) is 1,1,1-trifluoro-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-4,4-dimethylpentan-3-one?
The canonical SMILES for 1,1,1-trifluoro-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4,4-dimethylpentan-3-one?
The InChIKey is JANHZSGHTOBDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O/c1-6(2,3)5(11)4-7(8,9)10/h4H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4,4-dimethylpentan-3-one?
1,1,1-trifluoro-4,4-dimethylpentan-3-one has a molecular weight of 168.16 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4,4-dimethylpentan-3-one is sourced from PubChem (CID 21334196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).