4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile

C6H4F5NO — CID 15613822

IUPAC4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile
SMILESCC(C#N)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F5NO/c1-3(2-12)4(13)5(7,8)6(9,10)11/h3H,1H3
InChIKeyOWVUFCVGOGXQNU-UHFFFAOYSA-N
MW201.09 g/mol
LogP1.91
Rot. Bonds2

About 4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile

4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile (PubChem CID 15613822) has the molecular formula C6H4F5NO and a molecular weight of 201.09 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile
PubChem CID15613822
Molecular FormulaC6H4F5NO
Molecular Weight201.09 g/mol
Exact Mass201.02
IUPAC Name4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile
SMILESCC(C#N)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F5NO/c1-3(2-12)4(13)5(7,8)6(9,10)11/h3H,1H3
InChIKeyOWVUFCVGOGXQNU-UHFFFAOYSA-N
XLogP1.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.09
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile?
The IUPAC name of 4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile (CID 15613822) is 4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile?
The canonical SMILES for 4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile is CC(C#N)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile?
The InChIKey is OWVUFCVGOGXQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F5NO/c1-3(2-12)4(13)5(7,8)6(9,10)11/h3H,1H3.
What are the key properties of 4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile?
4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile has a molecular weight of 201.09 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-2-methyl-3-oxopentanenitrile is sourced from PubChem (CID 15613822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).