3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile

C6H4F7NO — CID 139685061

IUPAC3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile
SMILESN#CCCOC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F7NO/c7-4(5(8,9)10,6(11,12)13)15-3-1-2-14/h1,3H2
InChIKeyJAONGCOCQMTVJS-UHFFFAOYSA-N
MW239.09 g/mol
LogP2.71
Rot. Bonds3

About 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile

3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile (PubChem CID 139685061) has the molecular formula C6H4F7NO and a molecular weight of 239.09 g/mol. Its IUPAC name is 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile.

Molecular Properties

Compound Name3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile
PubChem CID139685061
Molecular FormulaC6H4F7NO
Molecular Weight239.09 g/mol
Exact Mass239.02
IUPAC Name3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile
SMILESN#CCCOC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F7NO/c7-4(5(8,9)10,6(11,12)13)15-3-1-2-14/h1,3H2
InChIKeyJAONGCOCQMTVJS-UHFFFAOYSA-N
XLogP2.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.09
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile?
The IUPAC name of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile (CID 139685061) is 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile.
What is the SMILES notation for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile?
The canonical SMILES for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile is N#CCCOC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile?
The InChIKey is JAONGCOCQMTVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F7NO/c7-4(5(8,9)10,6(11,12)13)15-3-1-2-14/h1,3H2.
What are the key properties of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile?
3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile has a molecular weight of 239.09 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propanenitrile is sourced from PubChem (CID 139685061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).