2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile

C8H7F5N2O — CID 59146508

IUPAC2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
SMILESCN(C)C=C(C#N)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F5N2O/c1-15(2)4-5(3-14)6(16)7(9,10)8(11,12)13/h4H,1-2H3
InChIKeyBCSLFGSDBHBISQ-UHFFFAOYSA-N
MW242.15 g/mol
LogP1.72
Rot. Bonds3

About 2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile

2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile (PubChem CID 59146508) has the molecular formula C8H7F5N2O and a molecular weight of 242.15 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
PubChem CID59146508
Molecular FormulaC8H7F5N2O
Molecular Weight242.15 g/mol
Exact Mass242.05
IUPAC Name2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
SMILESCN(C)C=C(C#N)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F5N2O/c1-15(2)4-5(3-14)6(16)7(9,10)8(11,12)13/h4H,1-2H3
InChIKeyBCSLFGSDBHBISQ-UHFFFAOYSA-N
XLogP1.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
The IUPAC name of 2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile (CID 59146508) is 2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile.
What is the SMILES notation for 2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
The canonical SMILES for 2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile is CN(C)C=C(C#N)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
The InChIKey is BCSLFGSDBHBISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O/c1-15(2)4-5(3-14)6(16)7(9,10)8(11,12)13/h4H,1-2H3.
What are the key properties of 2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile?
2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile has a molecular weight of 242.15 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile is sourced from PubChem (CID 59146508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).