N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide

C12H12BrFN2O — CID 107956016

IUPACN-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide
SMILESO=C(NC1C2CNCC21)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H12BrFN2O/c13-9-3-6(1-2-10(9)14)12(17)16-11-7-4-15-5-8(7)11/h1-3,7-8,11,15H,4-5H2,(H,16,17)
InChIKeyFDNCOUAEFCVJLN-UHFFFAOYSA-N
MW299.14 g/mol
LogP1.54
Rot. Bonds2

About N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide

N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide (PubChem CID 107956016) has the molecular formula C12H12BrFN2O and a molecular weight of 299.14 g/mol. Its IUPAC name is N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide
PubChem CID107956016
Molecular FormulaC12H12BrFN2O
Molecular Weight299.14 g/mol
Exact Mass298.01
IUPAC NameN-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide
SMILESO=C(NC1C2CNCC21)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H12BrFN2O/c13-9-3-6(1-2-10(9)14)12(17)16-11-7-4-15-5-8(7)11/h1-3,7-8,11,15H,4-5H2,(H,16,17)
InChIKeyFDNCOUAEFCVJLN-UHFFFAOYSA-N
XLogP1.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-fluoro-4-methylbenzamide
CID 43594335
3-bromo-4-fluoro-N-[(3R)-piperidin-3-yl]benzamide
CID 99849634
N-(azepan-3-yl)-3-bromo-4-fluorobenzamide
CID 114020396
3-bromo-4-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120943825
3-bromo-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 104956529
3-bromo-4-fluoro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 103706617
3-bromo-4-fluoro-N-(2-methylcycloheptyl)benzamide
CID 114020017
N-(1-acetylpiperidin-4-yl)-3-bromo-4-fluorobenzamide
CID 103706469
3-bromo-4-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 104954975
3-bromo-4-fluoro-N-[(2-methylcyclopropyl)methyl]benzamide
CID 103706830
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120657413
3-bromo-4-fluoro-N-(2-piperidin-4-yloxyethyl)benzamide
CID 107956118

Frequently Asked Questions

What is the IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide?
The IUPAC name of N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide (CID 107956016) is N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide.
What is the SMILES notation for N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide?
The canonical SMILES for N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide is O=C(NC1C2CNCC21)c1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide?
The InChIKey is FDNCOUAEFCVJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O/c13-9-3-6(1-2-10(9)14)12(17)16-11-7-4-15-5-8(7)11/h1-3,7-8,11,15H,4-5H2,(H,16,17).
What are the key properties of N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide?
N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide has a molecular weight of 299.14 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide is sourced from PubChem (CID 107956016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).