3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile

C16H20FN3 — CID 102819076

IUPAC3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(N2CCNCC23CCCCC3)c1
InChIInChI=1S/C16H20FN3/c17-14-8-13(11-18)9-15(10-14)20-7-6-19-12-16(20)4-2-1-3-5-16/h8-10,19H,1-7,12H2
InChIKeyWYPHUGQXSXYBMT-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.81
Rot. Bonds1

About 3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile

3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile (PubChem CID 102819076) has the molecular formula C16H20FN3 and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile
PubChem CID102819076
Molecular FormulaC16H20FN3
Molecular Weight273.35 g/mol
Exact Mass273.16
IUPAC Name3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(N2CCNCC23CCCCC3)c1
InChIInChI=1S/C16H20FN3/c17-14-8-13(11-18)9-15(10-14)20-7-6-19-12-16(20)4-2-1-3-5-16/h8-10,19H,1-7,12H2
InChIKeyWYPHUGQXSXYBMT-UHFFFAOYSA-N
XLogP2.81
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
CID 102816378
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
2-(1,4-diazaspiro[5.5]undecan-1-yl)-3-methylbenzonitrile
CID 107111426
1-(6-fluoro-1H-benzimidazol-2-yl)-1,4-diazaspiro[5.5]undecane
CID 103295284
3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-fluorobenzonitrile
CID 102819132
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-5-fluorobenzonitrile
CID 102816740
3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
CID 102816346
3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile
CID 102815380
5-(5,8-diazaspiro[3.5]nonan-5-yl)-1H-indazole
CID 159027737
1-(6-methoxypyrimidin-4-yl)-1,4-diazaspiro[5.5]undecane
CID 66318528
3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 102816312
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile (CID 102819076) is 3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile is N#Cc1cc(F)cc(N2CCNCC23CCCCC3)c1.
What is the InChIKey of 3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile?
The InChIKey is WYPHUGQXSXYBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3/c17-14-8-13(11-18)9-15(10-14)20-7-6-19-12-16(20)4-2-1-3-5-16/h8-10,19H,1-7,12H2.
What are the key properties of 3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile?
3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile has a molecular weight of 273.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 102819076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).