3-fluoro-2,2-dimethylpropanoyl cyanide

C6H8FNO — CID 13080272

IUPAC3-fluoro-2,2-dimethylpropanoyl cyanide
SMILESCC(C)(CF)C(=O)C#N
InChIInChI=1S/C6H8FNO/c1-6(2,4-7)5(9)3-8/h4H2,1-2H3
InChIKeyZAYJYYAKXKPJAF-UHFFFAOYSA-N
MW129.13 g/mol
LogP1.07
Rot. Bonds2

About 3-fluoro-2,2-dimethylpropanoyl cyanide

3-fluoro-2,2-dimethylpropanoyl cyanide (PubChem CID 13080272) has the molecular formula C6H8FNO and a molecular weight of 129.13 g/mol. Its IUPAC name is 3-fluoro-2,2-dimethylpropanoyl cyanide.

Molecular Properties

Compound Name3-fluoro-2,2-dimethylpropanoyl cyanide
PubChem CID13080272
Molecular FormulaC6H8FNO
Molecular Weight129.13 g/mol
Exact Mass129.06
IUPAC Name3-fluoro-2,2-dimethylpropanoyl cyanide
SMILESCC(C)(CF)C(=O)C#N
InChIInChI=1S/C6H8FNO/c1-6(2,4-7)5(9)3-8/h4H2,1-2H3
InChIKeyZAYJYYAKXKPJAF-UHFFFAOYSA-N
XLogP1.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.13
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,2-dimethylpropanoyl cyanide?
The IUPAC name of 3-fluoro-2,2-dimethylpropanoyl cyanide (CID 13080272) is 3-fluoro-2,2-dimethylpropanoyl cyanide.
What is the SMILES notation for 3-fluoro-2,2-dimethylpropanoyl cyanide?
The canonical SMILES for 3-fluoro-2,2-dimethylpropanoyl cyanide is CC(C)(CF)C(=O)C#N.
What is the InChIKey of 3-fluoro-2,2-dimethylpropanoyl cyanide?
The InChIKey is ZAYJYYAKXKPJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO/c1-6(2,4-7)5(9)3-8/h4H2,1-2H3.
What are the key properties of 3-fluoro-2,2-dimethylpropanoyl cyanide?
3-fluoro-2,2-dimethylpropanoyl cyanide has a molecular weight of 129.13 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,2-dimethylpropanoyl cyanide is sourced from PubChem (CID 13080272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).