4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate

C8H7F6O4- — CID 164746941

IUPAC4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate
SMILESCCC(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O4/c1-2-5(17)18-6(3-4(15)16,7(9,10)11)8(12,13)14/h2-3H2,1H3,(H,15,16)/p-1
InChIKeyCZXDIJKYMMSYRH-UHFFFAOYSA-M
MW281.13 g/mol
LogP0.94
Rot. Bonds4

About 4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate

4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate (PubChem CID 164746941) has the molecular formula C8H7F6O4- and a molecular weight of 281.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate
PubChem CID164746941
Molecular FormulaC8H7F6O4-
Molecular Weight281.13 g/mol
Exact Mass281.03
IUPAC Name4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate
SMILESCCC(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O4/c1-2-5(17)18-6(3-4(15)16,7(9,10)11)8(12,13)14/h2-3H2,1H3,(H,15,16)/p-1
InChIKeyCZXDIJKYMMSYRH-UHFFFAOYSA-M
XLogP0.94
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate
CID 154086915
2-fluorobutan-2-yl propanoate
CID 158975712
3-cyclohexyloxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 164746907
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134379923
tert-butyl propanoate;hydrobromide
CID 172778720
4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate
CID 164747417
propanoyl 2,2,3,3,3-pentafluoropropanoate
CID 22105194
CID 57352970
CID 57352970
propanoate;uranium(4+)
CID 51035197
propanoate;hydrate
CID 19032208
propanoate;tin(4+)
CID 167712674

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate?
The IUPAC name of 4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate (CID 164746941) is 4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate.
What is the SMILES notation for 4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate?
The canonical SMILES for 4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate is CCC(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate?
The InChIKey is CZXDIJKYMMSYRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8F6O4/c1-2-5(17)18-6(3-4(15)16,7(9,10)11)8(12,13)14/h2-3H2,1H3,(H,15,16)/p-1.
What are the key properties of 4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate?
4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate has a molecular weight of 281.13 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-propanoyloxy-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 164746941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).