5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one

C9H15F3O2 — CID 103213986

IUPAC5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one
SMILESCC(C)CCC(=O)COCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-7(2)3-4-8(13)5-14-6-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyXPYRVSABGBNNDX-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.57
Rot. Bonds6

About 5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one

5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one (PubChem CID 103213986) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one.

Molecular Properties

Compound Name5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one
PubChem CID103213986
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one
SMILESCC(C)CCC(=O)COCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-7(2)3-4-8(13)5-14-6-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyXPYRVSABGBNNDX-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one?
The IUPAC name of 5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one (CID 103213986) is 5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one.
What is the SMILES notation for 5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one?
The canonical SMILES for 5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one is CC(C)CCC(=O)COCC(F)(F)F.
What is the InChIKey of 5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one?
The InChIKey is XPYRVSABGBNNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-7(2)3-4-8(13)5-14-6-9(10,11)12/h7H,3-6H2,1-2H3.
What are the key properties of 5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one?
5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one has a molecular weight of 212.21 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-one is sourced from PubChem (CID 103213986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).