Chemical Components in the PDB

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DFE : Summary

Code

DFE

One-letter code

X

Molecule name

2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,1-difluoroethyl 2,2,2-trifluoroethyl ether
OpenEye OEToolkits 1.5.0 2-(1,1-difluoroethoxy)-1,1,1-trifluoro-ethane

Formula

C4 H5 F5 O

Formal charge

0

Molecular weight

164.074 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 2-(1,1-difluoroethoxy)-1,1,1-trifluoroethane
SMILES CACTVS 3.341 CC(F)(F)OCC(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CC(OCC(F)(F)F)(F)F
Canonical SMILES CACTVS 3.341 CC(F)(F)OCC(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(OCC(F)(F)F)(F)F

IUPAC InChI

InChI=1S/C4H5F5O/c1-3(5,6)10-2-4(7,8)9/h2H2,1H3

IUPAC InChI key

LUGFHDZVRRASHY-UHFFFAOYSA-N
DFE

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned