2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile

C13H13FN2O — CID 113295742

IUPAC2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESN#Cc1ccc(N2CC3CCC(C2)O3)cc1F
InChIInChI=1S/C13H13FN2O/c14-13-5-10(2-1-9(13)6-15)16-7-11-3-4-12(8-16)17-11/h1-2,5,11-12H,3-4,7-8H2
InChIKeyKQGQEFGOROICDY-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.06
Rot. Bonds1

About 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile

2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile (PubChem CID 113295742) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
PubChem CID113295742
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESN#Cc1ccc(N2CC3CCC(C2)O3)cc1F
InChIInChI=1S/C13H13FN2O/c14-13-5-10(2-1-9(13)6-15)16-7-11-3-4-12(8-16)17-11/h1-2,5,11-12H,3-4,7-8H2
InChIKeyKQGQEFGOROICDY-UHFFFAOYSA-N
XLogP2.06
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(3,4,5-trimethylpiperazin-1-yl)benzonitrile
CID 114536900
2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile
CID 115367221
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 107927608
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzonitrile
CID 67538154
2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 78008729
2-fluoro-4-(2-methylpyrrolidin-1-yl)benzonitrile
CID 115367210
4-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorobenzonitrile
CID 69354618
2-fluoro-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703363
4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile
CID 113295669
2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66392486
methyl 2-[4-(4-cyano-3-fluorophenyl)morpholin-2-yl]acetate
CID 115534647
4-[4-[1-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]piperazin-1-yl]-2-fluorobenzonitrile
CID 70143665

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile (CID 113295742) is 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile is N#Cc1ccc(N2CC3CCC(C2)O3)cc1F.
What is the InChIKey of 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
The InChIKey is KQGQEFGOROICDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-13-5-10(2-1-9(13)6-15)16-7-11-3-4-12(8-16)17-11/h1-2,5,11-12H,3-4,7-8H2.
What are the key properties of 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile has a molecular weight of 232.26 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile is sourced from PubChem (CID 113295742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).