2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile

C13H17F2NO — CID 169169710

IUPAC2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCC(F)(F)CC1)C1CCC1
InChIInChI=1S/C13H17F2NO/c14-13(15)6-4-10(5-7-13)12(17)11(8-16)9-2-1-3-9/h9-11H,1-7H2
InChIKeyORDZLYDLPIGBFN-UHFFFAOYSA-N
MW241.28 g/mol
LogP3.32
Rot. Bonds3

About 2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile

2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile (PubChem CID 169169710) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile
PubChem CID169169710
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCC(F)(F)CC1)C1CCC1
InChIInChI=1S/C13H17F2NO/c14-13(15)6-4-10(5-7-13)12(17)11(8-16)9-2-1-3-9/h9-11H,1-7H2
InChIKeyORDZLYDLPIGBFN-UHFFFAOYSA-N
XLogP3.32
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile?
The IUPAC name of 2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile (CID 169169710) is 2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile?
The canonical SMILES for 2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile is N#CC(C(=O)C1CCC(F)(F)CC1)C1CCC1.
What is the InChIKey of 2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile?
The InChIKey is ORDZLYDLPIGBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c14-13(15)6-4-10(5-7-13)12(17)11(8-16)9-2-1-3-9/h9-11H,1-7H2.
What are the key properties of 2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile?
2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile has a molecular weight of 241.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-3-(4,4-difluorocyclohexyl)-3-oxopropanenitrile is sourced from PubChem (CID 169169710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).