2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile

C11H15F2NO — CID 169169395

IUPAC2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)C(=O)C1CC(F)(F)C1
InChIInChI=1S/C11H15F2NO/c1-10(2,3)8(6-14)9(15)7-4-11(12,13)5-7/h7-8H,4-5H2,1-3H3
InChIKeyGXYOGKNETKPCIM-UHFFFAOYSA-N
MW215.24 g/mol
LogP2.79
Rot. Bonds2

About 2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile

2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile (PubChem CID 169169395) has the molecular formula C11H15F2NO and a molecular weight of 215.24 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile
PubChem CID169169395
Molecular FormulaC11H15F2NO
Molecular Weight215.24 g/mol
Exact Mass215.11
IUPAC Name2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)C(=O)C1CC(F)(F)C1
InChIInChI=1S/C11H15F2NO/c1-10(2,3)8(6-14)9(15)7-4-11(12,13)5-7/h7-8H,4-5H2,1-3H3
InChIKeyGXYOGKNETKPCIM-UHFFFAOYSA-N
XLogP2.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1s,3s)-3-Acetyl-2,2-dimethylcyclobutyl]acetonitrile
CID 768677
(3-Acetyl-2,2-dimethylcyclobutyl)acetonitrile
CID 5114473
2-(4-Oxopentyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 58879033
2-(3,3,3-Trifluoropropyl)-2-(3-oxopentyl)malononitrile
CID 58879038
3-Oxo-3-(1-(trifluoromethyl)cyclobutyl)propanenitrile
CID 66876582
2-(2-Oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 85957715
4-Acetyl-4-(trifluoromethyl)heptanedinitrile
CID 102279393
3-Oxo-3-(3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl)propanenitrile
CID 162485620
3-Oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile
CID 163292078
3-(3,3-Difluoro-1-methylcyclobutyl)-3-oxopropanenitrile
CID 163292150
3-(2,2-Difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile
CID 164765508
2-Cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile
CID 169169258

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile?
The IUPAC name of 2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile (CID 169169395) is 2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile.
What is the SMILES notation for 2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile?
The canonical SMILES for 2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile is CC(C)(C)C(C#N)C(=O)C1CC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile?
The InChIKey is GXYOGKNETKPCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO/c1-10(2,3)8(6-14)9(15)7-4-11(12,13)5-7/h7-8H,4-5H2,1-3H3.
What are the key properties of 2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile?
2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile has a molecular weight of 215.24 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile is sourced from PubChem (CID 169169395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).