2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile

C12H15F2NO — CID 169169258

IUPAC2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile
SMILESN#CC(C(=O)CC1CC(F)(F)C1)C1CCC1
InChIInChI=1S/C12H15F2NO/c13-12(14)5-8(6-12)4-11(16)10(7-15)9-2-1-3-9/h8-10H,1-6H2
InChIKeyGPLKOLUHQSCIOO-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.93
Rot. Bonds4

About 2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile

2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile (PubChem CID 169169258) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile
PubChem CID169169258
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile
SMILESN#CC(C(=O)CC1CC(F)(F)C1)C1CCC1
InChIInChI=1S/C12H15F2NO/c13-12(14)5-8(6-12)4-11(16)10(7-15)9-2-1-3-9/h8-10H,1-6H2
InChIKeyGPLKOLUHQSCIOO-UHFFFAOYSA-N
XLogP2.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-(2,2-Difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile
CID 164765508
3-(3,3-Difluorocyclobutyl)-2-methyl-3-oxopropanenitrile
CID 169169331
2-(3,3-Difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile
CID 169169395
2-Cyclobutyl-3-(3,3-difluorocyclobutyl)-3-oxopropanenitrile
CID 169169540
2-Cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
CID 169169692
2-Cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile
CID 169169710
2-(3,3-Difluorocyclobutanecarbonyl)hexanenitrile
CID 169791863
2-[3-(Trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide
CID 175869913
4-(3,3-Difluorocyclobutyl)-4-methyl-3-oxopentanenitrile
CID 177959515
2-(3-Fluorobicyclo[1.1.1]pentane-1-carbonyl)-3,3-dimethylbutanenitrile
CID 178936583

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile?
The IUPAC name of 2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile (CID 169169258) is 2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile?
The canonical SMILES for 2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile is N#CC(C(=O)CC1CC(F)(F)C1)C1CCC1.
What is the InChIKey of 2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile?
The InChIKey is GPLKOLUHQSCIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c13-12(14)5-8(6-12)4-11(16)10(7-15)9-2-1-3-9/h8-10H,1-6H2.
What are the key properties of 2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile?
2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile has a molecular weight of 227.25 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-(3,3-difluorocyclobutyl)-3-oxobutanenitrile is sourced from PubChem (CID 169169258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).