3-ethyl-5-(trifluoromethoxy)pentan-2-one

C8H13F3O2 — CID 79428815

IUPAC3-ethyl-5-(trifluoromethoxy)pentan-2-one
SMILESCCC(CCOC(F)(F)F)C(C)=O
InChIInChI=1S/C8H13F3O2/c1-3-7(6(2)12)4-5-13-8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyUQMCOVMRERVGEG-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.53
Rot. Bonds5

About 3-ethyl-5-(trifluoromethoxy)pentan-2-one

3-ethyl-5-(trifluoromethoxy)pentan-2-one (PubChem CID 79428815) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 3-ethyl-5-(trifluoromethoxy)pentan-2-one.

Molecular Properties

Compound Name3-ethyl-5-(trifluoromethoxy)pentan-2-one
PubChem CID79428815
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name3-ethyl-5-(trifluoromethoxy)pentan-2-one
SMILESCCC(CCOC(F)(F)F)C(C)=O
InChIInChI=1S/C8H13F3O2/c1-3-7(6(2)12)4-5-13-8(9,10)11/h7H,3-5H2,1-2H3
InChIKeyUQMCOVMRERVGEG-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(trifluoromethoxy)pentan-2-one?
The IUPAC name of 3-ethyl-5-(trifluoromethoxy)pentan-2-one (CID 79428815) is 3-ethyl-5-(trifluoromethoxy)pentan-2-one.
What is the SMILES notation for 3-ethyl-5-(trifluoromethoxy)pentan-2-one?
The canonical SMILES for 3-ethyl-5-(trifluoromethoxy)pentan-2-one is CCC(CCOC(F)(F)F)C(C)=O.
What is the InChIKey of 3-ethyl-5-(trifluoromethoxy)pentan-2-one?
The InChIKey is UQMCOVMRERVGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-3-7(6(2)12)4-5-13-8(9,10)11/h7H,3-5H2,1-2H3.
What are the key properties of 3-ethyl-5-(trifluoromethoxy)pentan-2-one?
3-ethyl-5-(trifluoromethoxy)pentan-2-one has a molecular weight of 198.18 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(trifluoromethoxy)pentan-2-one is sourced from PubChem (CID 79428815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).