5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

C7H6F6O3 — CID 22953104

IUPAC5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESCCC1OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C7H6F6O3/c1-2-3-4(14)16-5(15-3,6(8,9)10)7(11,12)13/h3H,2H2,1H3
InChIKeyJPQVKUIREYRNOO-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.16
Rot. Bonds1

About 5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (PubChem CID 22953104) has the molecular formula C7H6F6O3 and a molecular weight of 252.11 g/mol. Its IUPAC name is 5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
PubChem CID22953104
Molecular FormulaC7H6F6O3
Molecular Weight252.11 g/mol
Exact Mass252.02
IUPAC Name5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESCCC1OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C7H6F6O3/c1-2-3-4(14)16-5(15-3,6(8,9)10)7(11,12)13/h3H,2H2,1H3
InChIKeyJPQVKUIREYRNOO-UHFFFAOYSA-N
XLogP2.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 12419777
(2,4-Dimethyl-1,3-dioxolan-2-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 21133314
(5S)-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 11472255
(5S)-5-methyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 131860682
4,4-Difluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carbonyl fluoride
CID 11449214
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 11464944
Methyl 4-methyl-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 11492212
5-Methyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 12419778
Methyl 2-[difluoro-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]methoxy]-2,3,3,3-tetrafluoropropanoate
CID 14401464
(2-Methyl-1,3-dioxolan-2-yl)methyl 3,3,3-trifluoro-2-fluorooxy-2-(1,1,2-trifluoroethoxy)propanoate
CID 20733516
Methyl 2-fluoro-4-methoxy-5-oxo-4-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 22086170
2-Ethyl-2-(trifluoromethyl)-1,3-dioxolan-4-one
CID 22949884

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The IUPAC name of 5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (CID 22953104) is 5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.
What is the SMILES notation for 5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The canonical SMILES for 5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is CCC1OC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of 5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The InChIKey is JPQVKUIREYRNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O3/c1-2-3-4(14)16-5(15-3,6(8,9)10)7(11,12)13/h3H,2H2,1H3.
What are the key properties of 5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one has a molecular weight of 252.11 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 22953104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).