4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile

C16H18F2N2 — CID 107933790

IUPAC4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(N2CCC3(CCCC3)CC2)c(F)c1F
InChIInChI=1S/C16H18F2N2/c17-14-12(11-19)3-4-13(15(14)18)20-9-7-16(8-10-20)5-1-2-6-16/h3-4H,1-2,5-10H2
InChIKeyKPOZFKSOEPEYGF-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.00
Rot. Bonds1

About 4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile

4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile (PubChem CID 107933790) has the molecular formula C16H18F2N2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile
PubChem CID107933790
Molecular FormulaC16H18F2N2
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(N2CCC3(CCCC3)CC2)c(F)c1F
InChIInChI=1S/C16H18F2N2/c17-14-12(11-19)3-4-13(15(14)18)20-9-7-16(8-10-20)5-1-2-6-16/h3-4H,1-2,5-10H2
InChIKeyKPOZFKSOEPEYGF-UHFFFAOYSA-N
XLogP4.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile
CID 63160684
4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile
CID 107933463
[4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorophenyl]methanamine
CID 107932929
2-(8-azaspiro[4.5]decan-8-yl)-6-fluorobenzonitrile
CID 78997474
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
CID 107933955
2-(6-azaspiro[2.5]octan-6-yl)-5-bromobenzonitrile
CID 167530689
4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorobenzonitrile
CID 63510167
2-(8-azaspiro[4.5]decan-8-yl)-6-methylpyridine-3-carbonitrile
CID 55159875
2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 107933393
1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid
CID 107532839
4-(3-azaspiro[5.5]undecan-3-yl)-3,5-difluorobenzonitrile
CID 81287260
2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
CID 114017754

Frequently Asked Questions

What is the IUPAC name of 4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile?
The IUPAC name of 4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile (CID 107933790) is 4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile?
The canonical SMILES for 4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile is N#Cc1ccc(N2CCC3(CCCC3)CC2)c(F)c1F.
What is the InChIKey of 4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile?
The InChIKey is KPOZFKSOEPEYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2/c17-14-12(11-19)3-4-13(15(14)18)20-9-7-16(8-10-20)5-1-2-6-16/h3-4H,1-2,5-10H2.
What are the key properties of 4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile?
4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile has a molecular weight of 276.33 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).