4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile

C13H12F2N2 — CID 78988271

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CC3CCC2C3)c(F)c1
InChIInChI=1S/C13H12F2N2/c14-11-4-9(6-16)5-12(15)13(11)17-7-8-1-2-10(17)3-8/h4-5,8,10H,1-3,7H2
InChIKeyDESDVPWZAJOVDP-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.83
Rot. Bonds1

About 4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile

4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile (PubChem CID 78988271) has the molecular formula C13H12F2N2 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile
PubChem CID78988271
Molecular FormulaC13H12F2N2
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CC3CCC2C3)c(F)c1
InChIInChI=1S/C13H12F2N2/c14-11-4-9(6-16)5-12(15)13(11)17-7-8-1-2-10(17)3-8/h4-5,8,10H,1-3,7H2
InChIKeyDESDVPWZAJOVDP-UHFFFAOYSA-N
XLogP2.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(bromomethyl)-2,6-difluorophenyl]-2-azabicyclo[2.2.1]heptane
CID 107081637
2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chloropyridine-4-carbonitrile
CID 83073978
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorophenyl]propan-2-amine
CID 63816512
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile
CID 79929567
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzonitrile
CID 81282970
1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81293407
3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile
CID 128978274
4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile
CID 81283111
4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3,5-difluorobenzonitrile
CID 133344431
4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carbonitrile
CID 144513474
4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile
CID 95622926
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile
CID 81283690

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile (CID 78988271) is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(N2CC3CCC2C3)c(F)c1.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile?
The InChIKey is DESDVPWZAJOVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2/c14-11-4-9(6-16)5-12(15)13(11)17-7-8-1-2-10(17)3-8/h4-5,8,10H,1-3,7H2.
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile?
4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile has a molecular weight of 234.25 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile is sourced from PubChem (CID 78988271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).