2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile

C14H16FN3 — CID 113284896

IUPAC2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16FN3/c15-11-1-4-14(10(7-11)8-16)18-6-5-12-2-3-13(9-18)17-12/h1,4,7,12-13,17H,2-3,5-6,9H2
InChIKeyZFZYYGSKNDLHPU-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.03
Rot. Bonds1

About 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile

2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile (PubChem CID 113284896) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile
PubChem CID113284896
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16FN3/c15-11-1-4-14(10(7-11)8-16)18-6-5-12-2-3-13(9-18)17-12/h1,4,7,12-13,17H,2-3,5-6,9H2
InChIKeyZFZYYGSKNDLHPU-UHFFFAOYSA-N
XLogP2.03
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 114905705
5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile
CID 103533377
2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile
CID 67060424
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025974
2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride
CID 67060466
5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 63668522
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025973
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
CID 63667343
4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide
CID 115314626
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144

Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile?
The IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile (CID 113284896) is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1N1CCC2CCC(C1)N2.
What is the InChIKey of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile?
The InChIKey is ZFZYYGSKNDLHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3/c15-11-1-4-14(10(7-11)8-16)18-6-5-12-2-3-13(9-18)17-12/h1,4,7,12-13,17H,2-3,5-6,9H2.
What are the key properties of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile?
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile has a molecular weight of 245.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 113284896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).