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

C5F6O3 — CID 139390779

IUPAC4,5-bis(trifluoromethyl)-1,3-dioxol-2-one
SMILESO=c1oc(C(F)(F)F)c(C(F)(F)F)o1
InChIInChI=1S/C5F6O3/c6-4(7,8)1-2(5(9,10)11)14-3(12)13-1
InChIKeyKXOCQKRGLVHCGC-UHFFFAOYSA-N
MW222.04 g/mol
LogP2.27
Rot. Bonds

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

4,5-bis(trifluoromethyl)-1,3-dioxol-2-one (PubChem CID 139390779) has the molecular formula C5F6O3 and a molecular weight of 222.04 g/mol. Its IUPAC name is 4,5-bis(trifluoromethyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name4,5-bis(trifluoromethyl)-1,3-dioxol-2-one
PubChem CID139390779
Molecular FormulaC5F6O3
Molecular Weight222.04 g/mol
Exact Mass221.98
IUPAC Name4,5-bis(trifluoromethyl)-1,3-dioxol-2-one
SMILESO=c1oc(C(F)(F)F)c(C(F)(F)F)o1
InChIInChI=1S/C5F6O3/c6-4(7,8)1-2(5(9,10)11)14-3(12)13-1
InChIKeyKXOCQKRGLVHCGC-UHFFFAOYSA-N
XLogP2.27
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(trifluoromethyl)-1,3-dioxol-2-one?
The IUPAC name of 4,5-bis(trifluoromethyl)-1,3-dioxol-2-one (CID 139390779) is 4,5-bis(trifluoromethyl)-1,3-dioxol-2-one.
What is the SMILES notation for 4,5-bis(trifluoromethyl)-1,3-dioxol-2-one?
The canonical SMILES for 4,5-bis(trifluoromethyl)-1,3-dioxol-2-one is O=c1oc(C(F)(F)F)c(C(F)(F)F)o1.
What is the InChIKey of 4,5-bis(trifluoromethyl)-1,3-dioxol-2-one?
The InChIKey is KXOCQKRGLVHCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5F6O3/c6-4(7,8)1-2(5(9,10)11)14-3(12)13-1.
What are the key properties of 4,5-bis(trifluoromethyl)-1,3-dioxol-2-one?
4,5-bis(trifluoromethyl)-1,3-dioxol-2-one has a molecular weight of 222.04 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(trifluoromethyl)-1,3-dioxol-2-one is sourced from PubChem (CID 139390779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).