3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile

C9H6F11NO — CID 98460783

IUPAC3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile
SMILESN#CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F11NO/c10-5(11,4-22-3-1-2-21)6(12,13)7(14,15)8(16,17)9(18,19)20/h1,3-4H2
InChIKeyFQLJHWUFZMXZLW-UHFFFAOYSA-N
MW353.13 g/mol
LogP4.02
Rot. Bonds7

About 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile

3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile (PubChem CID 98460783) has the molecular formula C9H6F11NO and a molecular weight of 353.13 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile
PubChem CID98460783
Molecular FormulaC9H6F11NO
Molecular Weight353.13 g/mol
Exact Mass353.03
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile
SMILESN#CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F11NO/c10-5(11,4-22-3-1-2-21)6(12,13)7(14,15)8(16,17)9(18,19)20/h1,3-4H2
InChIKeyFQLJHWUFZMXZLW-UHFFFAOYSA-N
XLogP4.02
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propanenitrile
CID 131854633
CID 158938378
CID 158938378
6-(2-chloroethoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
CID 98454570
3-(2,2,3-trifluoropropoxy)propanenitrile
CID 177253506
1,1,1,2,2,3,3,4,4-nonafluoro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane
CID 102378165
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 163325065
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluoro-10-prop-2-enoxydecane
CID 102243921
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-prop-2-enoxyheptane
CID 102243922
3-(4,4,4-trifluorobutoxy)propanenitrile
CID 82788617
7,7,8,8,9,9,10,10,10-nonafluorodecanenitrile
CID 139685068
3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononylphosphanyl)propanenitrile
CID 101363305

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile (CID 98460783) is 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile is N#CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile?
The InChIKey is FQLJHWUFZMXZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F11NO/c10-5(11,4-22-3-1-2-21)6(12,13)7(14,15)8(16,17)9(18,19)20/h1,3-4H2.
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile?
3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile has a molecular weight of 353.13 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)propanenitrile is sourced from PubChem (CID 98460783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).