3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride

C8H8F9NO — CID 91257230

IUPAC3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride
SMILESCC(C#N)C(F)(F)OCC(F)(F)F.F.FC=C(F)F
InChIInChI=1S/C6H6F5NO.C2HF3.FH/c1-4(2-12)6(10,11)13-3-5(7,8)9;3-1-2(4)5;/h4H,3H2,1H3;1H;1H
InChIKeyUFDXHMHPBLBTIJ-UHFFFAOYSA-N
MW305.14 g/mol
LogP4.16
Rot. Bonds3

About 3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride

3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride (PubChem CID 91257230) has the molecular formula C8H8F9NO and a molecular weight of 305.14 g/mol. Its IUPAC name is 3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride.

Molecular Properties

Compound Name3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride
PubChem CID91257230
Molecular FormulaC8H8F9NO
Molecular Weight305.14 g/mol
Exact Mass305.05
IUPAC Name3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride
SMILESCC(C#N)C(F)(F)OCC(F)(F)F.F.FC=C(F)F
InChIInChI=1S/C6H6F5NO.C2HF3.FH/c1-4(2-12)6(10,11)13-3-5(7,8)9;3-1-2(4)5;/h4H,3H2,1H3;1H;1H
InChIKeyUFDXHMHPBLBTIJ-UHFFFAOYSA-N
XLogP4.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride?
The IUPAC name of 3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride (CID 91257230) is 3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride.
What is the SMILES notation for 3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride?
The canonical SMILES for 3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride is CC(C#N)C(F)(F)OCC(F)(F)F.F.FC=C(F)F.
What is the InChIKey of 3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride?
The InChIKey is UFDXHMHPBLBTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NO.C2HF3.FH/c1-4(2-12)6(10,11)13-3-5(7,8)9;3-1-2(4)5;/h4H,3H2,1H3;1H;1H.
What are the key properties of 3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride?
3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride has a molecular weight of 305.14 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-methyl-3-(2,2,2-trifluoroethoxy)propanenitrile;1,1,2-trifluoroethene;hydrofluoride is sourced from PubChem (CID 91257230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).