2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile

C13H13F2N3 — CID 134499075

IUPAC2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(F)cc1N1C2CCC1CNC2
InChIInChI=1S/C13H13F2N3/c14-11-3-8(5-16)13(4-12(11)15)18-9-1-2-10(18)7-17-6-9/h3-4,9-10,17H,1-2,6-7H2
InChIKeyQNNDJHYPXMOMPQ-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.78
Rot. Bonds1

About 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile

2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile (PubChem CID 134499075) has the molecular formula C13H13F2N3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile.

Molecular Properties

Compound Name2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile
PubChem CID134499075
Molecular FormulaC13H13F2N3
Molecular Weight249.26 g/mol
Exact Mass249.11
IUPAC Name2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(F)cc1N1C2CCC1CNC2
InChIInChI=1S/C13H13F2N3/c14-11-3-8(5-16)13(4-12(11)15)18-9-1-2-10(18)7-17-6-9/h3-4,9-10,17H,1-2,6-7H2
InChIKeyQNNDJHYPXMOMPQ-UHFFFAOYSA-N
XLogP1.78
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride
CID 164578551
2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile
CID 66202012
5-bromo-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzonitrile
CID 114890689
2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 142449315
5-fluoro-2-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]benzonitrile
CID 82017052
tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 67060448
7-(cyclohexylamino)-6-fluoro-4-oxo-1-pyrrolidin-3-ylquinoline-3-carbonitrile
CID 66636765
5-bromo-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 114894095
6-chloro-5-fluorotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-3-carbonitrile
CID 164528990
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
CID 113238334
1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carbonitrile
CID 14302347
4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
CID 107801525

Frequently Asked Questions

What is the IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile?
The IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile (CID 134499075) is 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile.
What is the SMILES notation for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile?
The canonical SMILES for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile is N#Cc1cc(F)c(F)cc1N1C2CCC1CNC2.
What is the InChIKey of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile?
The InChIKey is QNNDJHYPXMOMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3/c14-11-3-8(5-16)13(4-12(11)15)18-9-1-2-10(18)7-17-6-9/h3-4,9-10,17H,1-2,6-7H2.
What are the key properties of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile?
2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile has a molecular weight of 249.26 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile is sourced from PubChem (CID 134499075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).