N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine

C13H16FN3O2 — CID 81310161

IUPACN-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=[N+]([O-])c1cccc(F)c1NC1CN2CCC1CC2
InChIInChI=1S/C13H16FN3O2/c14-10-2-1-3-12(17(18)19)13(10)15-11-8-16-6-4-9(11)5-7-16/h1-3,9,11,15H,4-8H2
InChIKeyYOMRKPYZILAKEF-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.24
Rot. Bonds3

About N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 81310161) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID81310161
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC NameN-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=[N+]([O-])c1cccc(F)c1NC1CN2CCC1CC2
InChIInChI=1S/C13H16FN3O2/c14-10-2-1-3-12(17(18)19)13(10)15-11-8-16-6-4-9(11)5-7-16/h1-3,9,11,15H,4-8H2
InChIKeyYOMRKPYZILAKEF-UHFFFAOYSA-N
XLogP2.24
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-N-(2-fluoro-6-nitrophenyl)pyrrolidin-3-amine
CID 81309720
N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 107348903
N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 81305631
(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28527772
N-(2-fluoro-6-nitrophenyl)oxepan-4-amine
CID 81310438
N-(dicyclopropylmethyl)-2-fluoro-6-nitroaniline
CID 81309811
(2-fluoro-6-nitrophenyl)hydrazine
CID 81310893
3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane
CID 123803581
N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 81305887
N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 55210890
N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 103114597
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 81310161) is N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine is O=[N+]([O-])c1cccc(F)c1NC1CN2CCC1CC2.
What is the InChIKey of N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is YOMRKPYZILAKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-10-2-1-3-12(17(18)19)13(10)15-11-8-16-6-4-9(11)5-7-16/h1-3,9,11,15H,4-8H2.
What are the key properties of N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 265.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 81310161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).