4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile

C17H18F2N2O — CID 131703347

IUPAC4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCC3(CC2)CC3(F)F)cc1
InChIInChI=1S/C17H18F2N2O/c18-17(19)12-16(17)7-9-21(10-8-16)15(22)6-5-13-1-3-14(11-20)4-2-13/h1-4H,5-10,12H2
InChIKeyWVKAGAOKXUZHBW-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.14
Rot. Bonds3

About 4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile

4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile (PubChem CID 131703347) has the molecular formula C17H18F2N2O and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile
PubChem CID131703347
Molecular FormulaC17H18F2N2O
Molecular Weight304.34 g/mol
Exact Mass304.14
IUPAC Name4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCC3(CC2)CC3(F)F)cc1
InChIInChI=1S/C17H18F2N2O/c18-17(19)12-16(17)7-9-21(10-8-16)15(22)6-5-13-1-3-14(11-20)4-2-13/h1-4H,5-10,12H2
InChIKeyWVKAGAOKXUZHBW-UHFFFAOYSA-N
XLogP3.14
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile (CID 131703347) is 4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile is N#Cc1ccc(CCC(=O)N2CCC3(CC2)CC3(F)F)cc1.
What is the InChIKey of 4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile?
The InChIKey is WVKAGAOKXUZHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O/c18-17(19)12-16(17)7-9-21(10-8-16)15(22)6-5-13-1-3-14(11-20)4-2-13/h1-4H,5-10,12H2.
What are the key properties of 4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile?
4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile has a molecular weight of 304.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]benzonitrile is sourced from PubChem (CID 131703347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).