2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile

C9H9F8NOS — CID 141172567

IUPAC2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile
SMILESCCC(F)(F)C(F)(F)C(F)(C#N)S(=O)CCC(F)(F)F
InChIInChI=1S/C9H9F8NOS/c1-2-6(10,11)9(16,17)7(12,5-18)20(19)4-3-8(13,14)15/h2-4H2,1H3
InChIKeyPXPDZYGZFHVZNY-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.56
Rot. Bonds6

About 2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile

2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile (PubChem CID 141172567) has the molecular formula C9H9F8NOS and a molecular weight of 331.23 g/mol. Its IUPAC name is 2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile.

Molecular Properties

Compound Name2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile
PubChem CID141172567
Molecular FormulaC9H9F8NOS
Molecular Weight331.23 g/mol
Exact Mass331.03
IUPAC Name2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile
SMILESCCC(F)(F)C(F)(F)C(F)(C#N)S(=O)CCC(F)(F)F
InChIInChI=1S/C9H9F8NOS/c1-2-6(10,11)9(16,17)7(12,5-18)20(19)4-3-8(13,14)15/h2-4H2,1H3
InChIKeyPXPDZYGZFHVZNY-UHFFFAOYSA-N
XLogP3.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile?
The IUPAC name of 2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile (CID 141172567) is 2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile.
What is the SMILES notation for 2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile?
The canonical SMILES for 2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile is CCC(F)(F)C(F)(F)C(F)(C#N)S(=O)CCC(F)(F)F.
What is the InChIKey of 2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile?
The InChIKey is PXPDZYGZFHVZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F8NOS/c1-2-6(10,11)9(16,17)7(12,5-18)20(19)4-3-8(13,14)15/h2-4H2,1H3.
What are the key properties of 2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile?
2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile has a molecular weight of 331.23 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4-pentafluoro-2-(3,3,3-trifluoropropylsulfinyl)hexanenitrile is sourced from PubChem (CID 141172567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).