2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile

C12H14F3NO — CID 169169692

IUPAC2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
SMILESN#CC(C(=O)C1(C(F)(F)F)CCC1)C1CCC1
InChIInChI=1S/C12H14F3NO/c13-12(14,15)11(5-2-6-11)10(17)9(7-16)8-3-1-4-8/h8-9H,1-6H2
InChIKeyMAXSUFRWDBIUCW-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.23
Rot. Bonds3

About 2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile

2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile (PubChem CID 169169692) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile.

Molecular Properties

Compound Name2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
PubChem CID169169692
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
SMILESN#CC(C(=O)C1(C(F)(F)F)CCC1)C1CCC1
InChIInChI=1S/C12H14F3NO/c13-12(14,15)11(5-2-6-11)10(17)9(7-16)8-3-1-4-8/h8-9H,1-6H2
InChIKeyMAXSUFRWDBIUCW-UHFFFAOYSA-N
XLogP3.23
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Oxospiro[3.3]heptane-2-carbonitrile
CID 131452790
5-Oxospiro[3.3]heptane-2-carbonitrile
CID 146049845
3-Oxo-3-(1-(trifluoromethyl)cyclobutyl)propanenitrile
CID 66876582
7-[3-(1,1-Difluoroethyl)-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-7-oxoheptanenitrile
CID 151823241
7-(3-Fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile
CID 155229510
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-Fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile
CID 164765490
3-(2,2-Difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile
CID 164765508
2-Cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile
CID 169169258
2-(3,3-Difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile
CID 169169395
2-Cyclobutyl-3-(3,3-difluorocyclobutyl)-3-oxopropanenitrile
CID 169169540

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
The IUPAC name of 2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile (CID 169169692) is 2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile.
What is the SMILES notation for 2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
The canonical SMILES for 2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile is N#CC(C(=O)C1(C(F)(F)F)CCC1)C1CCC1.
What is the InChIKey of 2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
The InChIKey is MAXSUFRWDBIUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c13-12(14,15)11(5-2-6-11)10(17)9(7-16)8-3-1-4-8/h8-9H,1-6H2.
What are the key properties of 2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile?
2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile has a molecular weight of 245.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile is sourced from PubChem (CID 169169692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).