4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile

C17H20F2N2 — CID 81287260

IUPAC4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCC3(CCCCC3)CC2)c(F)c1
InChIInChI=1S/C17H20F2N2/c18-14-10-13(12-20)11-15(19)16(14)21-8-6-17(7-9-21)4-2-1-3-5-17/h10-11H,1-9H2
InChIKeyYSKOGGYBVQBGQA-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.39
Rot. Bonds1

About 4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile

4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile (PubChem CID 81287260) has the molecular formula C17H20F2N2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile
PubChem CID81287260
Molecular FormulaC17H20F2N2
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCC3(CCCCC3)CC2)c(F)c1
InChIInChI=1S/C17H20F2N2/c18-14-10-13(12-20)11-15(19)16(14)21-8-6-17(7-9-21)4-2-1-3-5-17/h10-11H,1-9H2
InChIKeyYSKOGGYBVQBGQA-UHFFFAOYSA-N
XLogP4.39
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorophenyl]methanol
CID 63078105
3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 81285282
3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 78988221
1-(4-cyano-2,6-difluorophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 81285251
4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile
CID 63510167
3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 78949602
1-(4-cyano-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150508
4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile
CID 78992299
3,5-difluoro-4-[(3S)-3-hydroxypiperidin-1-yl]benzonitrile
CID 107225503
2-(8-azaspiro[4.5]decan-8-yl)-6-fluorobenzonitrile
CID 78997474
3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile
CID 78988335
4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile
CID 78945837

Frequently Asked Questions

What is the IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile (CID 81287260) is 4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(N2CCC3(CCCCC3)CC2)c(F)c1.
What is the InChIKey of 4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile?
The InChIKey is YSKOGGYBVQBGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2/c18-14-10-13(12-20)11-15(19)16(14)21-8-6-17(7-9-21)4-2-1-3-5-17/h10-11H,1-9H2.
What are the key properties of 4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile?
4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile has a molecular weight of 290.36 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile is sourced from PubChem (CID 81287260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).