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

C6H6F4O3 — CID 59435102

IUPAC4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one
SMILESCCC1(F)OC(=O)OC1C(F)(F)F
InChIInChI=1S/C6H6F4O3/c1-2-5(7)3(6(8,9)10)12-4(11)13-5/h3H,2H2,1H3
InChIKeyIBGSTCBKZRONMO-UHFFFAOYSA-N
MW202.10 g/mol
LogP2.16
Rot. Bonds1

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

4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one (PubChem CID 59435102) has the molecular formula C6H6F4O3 and a molecular weight of 202.10 g/mol. Its IUPAC name is 4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one
PubChem CID59435102
Molecular FormulaC6H6F4O3
Molecular Weight202.10 g/mol
Exact Mass202.03
IUPAC Name4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one
SMILESCCC1(F)OC(=O)OC1C(F)(F)F
InChIInChI=1S/C6H6F4O3/c1-2-5(7)3(6(8,9)10)12-4(11)13-5/h3H,2H2,1H3
InChIKeyIBGSTCBKZRONMO-UHFFFAOYSA-N
XLogP2.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.10
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one (CID 59435102) is 4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one is CCC1(F)OC(=O)OC1C(F)(F)F.
What is the InChIKey of 4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one?
The InChIKey is IBGSTCBKZRONMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4O3/c1-2-5(7)3(6(8,9)10)12-4(11)13-5/h3H,2H2,1H3.
What are the key properties of 4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one?
4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one has a molecular weight of 202.10 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 4-ethyl-4-fluoro-5-(trifluoromethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 59435102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).