6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile

C12H10BrFN2 — CID 156826424

IUPAC6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile
SMILESN#Cc1c(N2CC3CC3C2)ccc(Br)c1F
InChIInChI=1S/C12H10BrFN2/c13-10-1-2-11(9(4-15)12(10)14)16-5-7-3-8(7)6-16/h1-2,7-8H,3,5-6H2
InChIKeyCUSKCCKRQQYNAI-UHFFFAOYSA-N
MW281.13 g/mol
LogP2.92
Rot. Bonds1

About 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile

6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile (PubChem CID 156826424) has the molecular formula C12H10BrFN2 and a molecular weight of 281.13 g/mol. Its IUPAC name is 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile.

Molecular Properties

Compound Name6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile
PubChem CID156826424
Molecular FormulaC12H10BrFN2
Molecular Weight281.13 g/mol
Exact Mass280.00
IUPAC Name6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile
SMILESN#Cc1c(N2CC3CC3C2)ccc(Br)c1F
InChIInChI=1S/C12H10BrFN2/c13-10-1-2-11(9(4-15)12(10)14)16-5-7-3-8(7)6-16/h1-2,7-8H,3,5-6H2
InChIKeyCUSKCCKRQQYNAI-UHFFFAOYSA-N
XLogP2.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-dibromo-2-fluorobenzonitrile
CID 50997948
4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile
CID 172835562
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile
CID 114884917
2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile
CID 112694708
2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile
CID 79687707
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-6-bromobenzonitrile
CID 114885018
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile
CID 82809751
4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
CID 142422555
2-[(3aS,7aS)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-6-fluorobenzonitrile
CID 139021546
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
CID 107933955
7-bromo-2-chloro-4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoroquinoline-3-carbonitrile
CID 175924244

Frequently Asked Questions

What is the IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile?
The IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile (CID 156826424) is 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile.
What is the SMILES notation for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile?
The canonical SMILES for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile is N#Cc1c(N2CC3CC3C2)ccc(Br)c1F.
What is the InChIKey of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile?
The InChIKey is CUSKCCKRQQYNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2/c13-10-1-2-11(9(4-15)12(10)14)16-5-7-3-8(7)6-16/h1-2,7-8H,3,5-6H2.
What are the key properties of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile?
6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile has a molecular weight of 281.13 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-bromo-2-fluorobenzonitrile is sourced from PubChem (CID 156826424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).