bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide

C9F15IN2O — CID 87580753

IUPACbis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide
SMILESN#CC(F)(F)C(F)(F)F.N#CC(F)(F)C(F)(F)F.O=C(I)C(F)(F)C(F)(F)F
InChIInChI=1S/C3F5IO.2C3F5N/c4-2(5,1(9)10)3(6,7)8;2*4-2(5,1-9)3(6,7)8
InChIKeyULEAJSOTNXXMRP-UHFFFAOYSA-N
MW563.99 g/mol
LogP5.56
Rot. Bonds1

About bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide

bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide (PubChem CID 87580753) has the molecular formula C9F15IN2O and a molecular weight of 563.99 g/mol. Its IUPAC name is bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide.

Molecular Properties

Compound Namebis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide
PubChem CID87580753
Molecular FormulaC9F15IN2O
Molecular Weight563.99 g/mol
Exact Mass563.88
IUPAC Namebis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide
SMILESN#CC(F)(F)C(F)(F)F.N#CC(F)(F)C(F)(F)F.O=C(I)C(F)(F)C(F)(F)F
InChIInChI=1S/C3F5IO.2C3F5N/c4-2(5,1(9)10)3(6,7)8;2*4-2(5,1-9)3(6,7)8
InChIKeyULEAJSOTNXXMRP-UHFFFAOYSA-N
XLogP5.56
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.99
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-3-oxobutanenitrile
CID 141364728
Pentafluoropropanoic acid sodium
CID 71650614
1,1,1,2,2,5-hexafluoropentan-3-one
CID 71359523
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl iodide
CID 2776135
strontium;hydride;2,2,3,3,3-pentafluoropropanoic acid
CID 173226742
2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
CID 59146508
5,5,6,6,7,7,7-heptafluoro-3-hydroxy-4-oxo-2-(2,2,2-trifluoroacetyl)hept-2-enenitrile
CID 154321221
(Z)-2-fluoro-3-(1,1,2,2,2-pentafluoroethyl)but-2-enedinitrile
CID 5366002
(Z)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile
CID 102446345
(Z)-3-amino-4-methyl-2-(2,2,3,3,3-pentafluoropropanoyl)pent-2-enenitrile
CID 117064003
(E)-2-iodo-4-methyl-3-(1,1,2,2,2-pentafluoroethyl)hex-2-enenitrile
CID 102446344
(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
CID 10285802

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide?
The IUPAC name of bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide (CID 87580753) is bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide.
What is the SMILES notation for bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide?
The canonical SMILES for bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide is N#CC(F)(F)C(F)(F)F.N#CC(F)(F)C(F)(F)F.O=C(I)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide?
The InChIKey is ULEAJSOTNXXMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3F5IO.2C3F5N/c4-2(5,1(9)10)3(6,7)8;2*4-2(5,1-9)3(6,7)8.
What are the key properties of bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide?
bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide has a molecular weight of 563.99 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,3-pentafluoropropanenitrile);2,2,3,3,3-pentafluoropropanoyl iodide is sourced from PubChem (CID 87580753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).