1-[2-(trifluoromethyl)oxan-4-yl]ethanone

C8H11F3O2 — CID 130546353

IUPAC1-[2-(trifluoromethyl)oxan-4-yl]ethanone
SMILESCC(=O)C1CCOC(C(F)(F)F)C1
InChIInChI=1S/C8H11F3O2/c1-5(12)6-2-3-13-7(4-6)8(9,10)11/h6-7H,2-4H2,1H3
InChIKeyGTLJHHOPHBQRRH-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.93
Rot. Bonds1

About 1-[2-(trifluoromethyl)oxan-4-yl]ethanone

1-[2-(trifluoromethyl)oxan-4-yl]ethanone (PubChem CID 130546353) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)oxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)oxan-4-yl]ethanone
PubChem CID130546353
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name1-[2-(trifluoromethyl)oxan-4-yl]ethanone
SMILESCC(=O)C1CCOC(C(F)(F)F)C1
InChIInChI=1S/C8H11F3O2/c1-5(12)6-2-3-13-7(4-6)8(9,10)11/h6-7H,2-4H2,1H3
InChIKeyGTLJHHOPHBQRRH-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Methyloxan-4-yl)ethan-1-one
CID 66437009
4,4-Difluoro-1-(oxan-4-yl)butane-1,3-dione
CID 165991808
2,2-Difluoro-1-(oxan-4-yl)propan-1-one
CID 130716412
1-[2-(2,2,2-Trifluoroethoxymethyl)cyclopropyl]ethanone
CID 58629042
5-Fluoro-2,4,6-trimethyloxan-3-one
CID 59938446
3,3,3-Trifluoro-1-(oxan-4-yl)propan-1-one
CID 63935864
1-[(1R,2R)-2-(2,2,2-trifluoroethoxymethyl)cyclopropyl]ethanone
CID 67309436
1,1-Difluoro-3-(oxan-4-yl)propan-2-one
CID 112574453
1-[3-(2,2,2-Trifluoroethoxy)cyclobutyl]ethanone
CID 117851620
2-(1,1,2-Trifluoroethyl)oxane-4-carbaldehyde
CID 118366695
2-(2,2,2-Trifluoroethyl)oxane-4-carbaldehyde
CID 118366698
2-(1,2,2-Trifluoroethyl)oxane-4-carbaldehyde
CID 118366700

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)oxan-4-yl]ethanone?
The IUPAC name of 1-[2-(trifluoromethyl)oxan-4-yl]ethanone (CID 130546353) is 1-[2-(trifluoromethyl)oxan-4-yl]ethanone.
What is the SMILES notation for 1-[2-(trifluoromethyl)oxan-4-yl]ethanone?
The canonical SMILES for 1-[2-(trifluoromethyl)oxan-4-yl]ethanone is CC(=O)C1CCOC(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(trifluoromethyl)oxan-4-yl]ethanone?
The InChIKey is GTLJHHOPHBQRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-5(12)6-2-3-13-7(4-6)8(9,10)11/h6-7H,2-4H2,1H3.
What are the key properties of 1-[2-(trifluoromethyl)oxan-4-yl]ethanone?
1-[2-(trifluoromethyl)oxan-4-yl]ethanone has a molecular weight of 196.17 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)oxan-4-yl]ethanone is sourced from PubChem (CID 130546353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).