3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile

C6H5F6NO — CID 20598414

IUPAC3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile
SMILESN#CC(CF)C(F)(F)OCC(F)(F)F
InChIInChI=1S/C6H5F6NO/c7-1-4(2-13)6(11,12)14-3-5(8,9)10/h4H,1,3H2
InChIKeyMTXZDAGMJORQOK-UHFFFAOYSA-N
MW221.10 g/mol
LogP2.27
Rot. Bonds4

About 3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile

3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile (PubChem CID 20598414) has the molecular formula C6H5F6NO and a molecular weight of 221.10 g/mol. Its IUPAC name is 3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile.

Molecular Properties

Compound Name3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile
PubChem CID20598414
Molecular FormulaC6H5F6NO
Molecular Weight221.10 g/mol
Exact Mass221.03
IUPAC Name3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile
SMILESN#CC(CF)C(F)(F)OCC(F)(F)F
InChIInChI=1S/C6H5F6NO/c7-1-4(2-13)6(11,12)14-3-5(8,9)10/h4H,1,3H2
InChIKeyMTXZDAGMJORQOK-UHFFFAOYSA-N
XLogP2.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2,2-Trifluoroethoxy)propionitrile
CID 24710265
2-(2,2,3,3-Tetrafluoropropoxy)acetonitrile
CID 29004798
3-(2,2,3,3-Tetrafluoropropoxy)propionitrile
CID 15710355
3-(2,2-Difluoroethoxy)propanenitrile
CID 53412891
3-Trifluoromethoxy-propionitrile
CID 65803652
3-(2,2,3,3,3-Pentafluoropropoxy)propanitrile
CID 71651757
3-(3,3,3-Trifluoropropoxy)propanenitrile
CID 82955077
3-(1,1,2-Trifluoroethoxy)propanenitrile
CID 87460715
3-(1,2,2-Trifluoroethoxy)propanenitrile
CID 87460716
3-(1,1,1,2,3,3,3-Heptafluoropropan-2-yloxy)propanenitrile
CID 139685061
3-(1,1,2,3,3-Pentafluoropropoxy)propanenitrile
CID 175462203
3-(1,1,2,2,3,3,4,4-Octafluorobutoxy)propanenitrile
CID 175462206

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile?
The IUPAC name of 3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile (CID 20598414) is 3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile.
What is the SMILES notation for 3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile?
The canonical SMILES for 3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile is N#CC(CF)C(F)(F)OCC(F)(F)F.
What is the InChIKey of 3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile?
The InChIKey is MTXZDAGMJORQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F6NO/c7-1-4(2-13)6(11,12)14-3-5(8,9)10/h4H,1,3H2.
What are the key properties of 3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile?
3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile has a molecular weight of 221.10 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-(fluoromethyl)-3-(2,2,2-trifluoroethoxy)propanenitrile is sourced from PubChem (CID 20598414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).