2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate

C6H6F6O4 — CID 14401467

IUPAC2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate
SMILESO.O=C(C(F)(F)F)C1(C(F)(F)F)OCCO1
InChIInChI=1S/C6H4F6O3.H2O/c7-5(8,9)3(13)4(6(10,11)12)14-1-2-15-4;/h1-2H2;1H2
InChIKeyJMHOCKDVZLQANH-UHFFFAOYSA-N
MW256.10 g/mol
LogP0.60
Rot. Bonds1

About 2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate

2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate (PubChem CID 14401467) has the molecular formula C6H6F6O4 and a molecular weight of 256.10 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate
PubChem CID14401467
Molecular FormulaC6H6F6O4
Molecular Weight256.10 g/mol
Exact Mass256.02
IUPAC Name2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate
SMILESO.O=C(C(F)(F)F)C1(C(F)(F)F)OCCO1
InChIInChI=1S/C6H4F6O3.H2O/c7-5(8,9)3(13)4(6(10,11)12)14-1-2-15-4;/h1-2H2;1H2
InChIKeyJMHOCKDVZLQANH-UHFFFAOYSA-N
XLogP0.60
TPSA67.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate?
The IUPAC name of 2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate (CID 14401467) is 2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate is O.O=C(C(F)(F)F)C1(C(F)(F)F)OCCO1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate?
The InChIKey is JMHOCKDVZLQANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O3.H2O/c7-5(8,9)3(13)4(6(10,11)12)14-1-2-15-4;/h1-2H2;1H2.
What are the key properties of 2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate?
2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate has a molecular weight of 256.10 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]ethanone;hydrate is sourced from PubChem (CID 14401467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).