2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile

C16H20FN3 — CID 167443526

IUPAC2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(F)c(C#N)c(N2CC3CC2CN3)c1
InChIInChI=1S/C16H20FN3/c1-10(2)3-11-4-15(17)14(7-18)16(5-11)20-9-12-6-13(20)8-19-12/h4-5,10,12-13,19H,3,6,8-9H2,1-2H3
InChIKeyPDODTIPRLQYOPO-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.45
Rot. Bonds3

About 2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile

2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile (PubChem CID 167443526) has the molecular formula C16H20FN3 and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile
PubChem CID167443526
Molecular FormulaC16H20FN3
Molecular Weight273.35 g/mol
Exact Mass273.16
IUPAC Name2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(F)c(C#N)c(N2CC3CC2CN3)c1
InChIInChI=1S/C16H20FN3/c1-10(2)3-11-4-15(17)14(7-18)16(5-11)20-9-12-6-13(20)8-19-12/h4-5,10,12-13,19H,3,6,8-9H2,1-2H3
InChIKeyPDODTIPRLQYOPO-UHFFFAOYSA-N
XLogP2.45
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile (CID 167443526) is 2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile is CC(C)Cc1cc(F)c(C#N)c(N2CC3CC2CN3)c1.
What is the InChIKey of 2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile?
The InChIKey is PDODTIPRLQYOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3/c1-10(2)3-11-4-15(17)14(7-18)16(5-11)20-9-12-6-13(20)8-19-12/h4-5,10,12-13,19H,3,6,8-9H2,1-2H3.
What are the key properties of 2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile?
2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile has a molecular weight of 273.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 167443526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).