2,2,2-trifluoroethyl 4-oxopentanoate

C7H9F3O3 — CID 11030771

IUPAC2,2,2-trifluoroethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-5(11)2-3-6(12)13-4-7(8,9)10/h2-4H2,1H3
InChIKeyHRDQBZCRGZLAOA-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.46
Rot. Bonds4

About 2,2,2-trifluoroethyl 4-oxopentanoate

2,2,2-trifluoroethyl 4-oxopentanoate (PubChem CID 11030771) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-oxopentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-oxopentanoate
PubChem CID11030771
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name2,2,2-trifluoroethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-5(11)2-3-6(12)13-4-7(8,9)10/h2-4H2,1H3
InChIKeyHRDQBZCRGZLAOA-UHFFFAOYSA-N
XLogP1.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate
CID 90333001
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
2-oxopropyl 4-oxopentanoate
CID 56979422
6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate
CID 152751982
acetyloxymethyl 4-oxopentanoate
CID 88539026
[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
CID 59360578
acetic acid;ethyl 4-oxopentanoate
CID 173361245
2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 90396446
3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid
CID 58616292

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-oxopentanoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-oxopentanoate (CID 11030771) is 2,2,2-trifluoroethyl 4-oxopentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-oxopentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-oxopentanoate is CC(=O)CCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 4-oxopentanoate?
The InChIKey is HRDQBZCRGZLAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-5(11)2-3-6(12)13-4-7(8,9)10/h2-4H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-oxopentanoate?
2,2,2-trifluoroethyl 4-oxopentanoate has a molecular weight of 198.14 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-oxopentanoate is sourced from PubChem (CID 11030771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).