3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile

C8H9F6NO — CID 161088452

IUPAC3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile
SMILESCCCCC(F)(F)OC(F)(F)C(F)(F)C#N
InChIInChI=1S/C8H9F6NO/c1-2-3-4-7(11,12)16-8(13,14)6(9,10)5-15/h2-4H2,1H3
InChIKeyUGVOPTSXDULLRK-UHFFFAOYSA-N
MW249.15 g/mol
LogP3.54
Rot. Bonds6

About 3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile

3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile (PubChem CID 161088452) has the molecular formula C8H9F6NO and a molecular weight of 249.15 g/mol. Its IUPAC name is 3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile.

Molecular Properties

Compound Name3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile
PubChem CID161088452
Molecular FormulaC8H9F6NO
Molecular Weight249.15 g/mol
Exact Mass249.06
IUPAC Name3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile
SMILESCCCCC(F)(F)OC(F)(F)C(F)(F)C#N
InChIInChI=1S/C8H9F6NO/c1-2-3-4-7(11,12)16-8(13,14)6(9,10)5-15/h2-4H2,1H3
InChIKeyUGVOPTSXDULLRK-UHFFFAOYSA-N
XLogP3.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-difluoropentoxy)-1,1-difluoropentane
CID 121434513
1-ethoxy-1,1-difluoropentane
CID 21052612
dodecane-5,5,6,6-tetracarbonitrile
CID 88846112
ethane;2-fluoro-2-methylhexane
CID 142890341
5,5-difluorononane
CID 21410163
2-butyl-2-[difluoro(methyl)silyl]propanedinitrile
CID 140812693
2-ethyl-2-methoxyhexanenitrile
CID 15495966
2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile
CID 146319899
2-hydroxy-2-methylhexanenitrile
CID 10942429
2-ethyl-2-methylhexanenitrile
CID 57197936
5-butyl-5-(5-butylnonan-5-yloxy)nonane
CID 57230356
iron(3+);1,1,1-trifluoropentane
CID 161198772

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile?
The IUPAC name of 3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile (CID 161088452) is 3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile.
What is the SMILES notation for 3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile?
The canonical SMILES for 3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile is CCCCC(F)(F)OC(F)(F)C(F)(F)C#N.
What is the InChIKey of 3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile?
The InChIKey is UGVOPTSXDULLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6NO/c1-2-3-4-7(11,12)16-8(13,14)6(9,10)5-15/h2-4H2,1H3.
What are the key properties of 3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile?
3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile has a molecular weight of 249.15 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile is sourced from PubChem (CID 161088452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).