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

C14H18FN3O2 — CID 107348903

IUPACN-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=[N+]([O-])c1cccc(CNC2CN3CCC2CC3)c1F
InChIInChI=1S/C14H18FN3O2/c15-14-11(2-1-3-13(14)18(19)20)8-16-12-9-17-6-4-10(12)5-7-17/h1-3,10,12,16H,4-9H2
InChIKeyFXUYBHOQTCBPSM-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.92
Rot. Bonds4

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

N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 107348903) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID107348903
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC NameN-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=[N+]([O-])c1cccc(CNC2CN3CCC2CC3)c1F
InChIInChI=1S/C14H18FN3O2/c15-14-11(2-1-3-13(14)18(19)20)8-16-12-9-17-6-4-10(12)5-7-17/h1-3,10,12,16H,4-9H2
InChIKeyFXUYBHOQTCBPSM-UHFFFAOYSA-N
XLogP1.92
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.92
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

N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 103114597
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
1-cyclopropyl-N-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 107349090
N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 81310161
5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one
CID 107349218
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 115980294
3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 107349256
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834291
5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one
CID 107349177

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 107348903) is N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is O=[N+]([O-])c1cccc(CNC2CN3CCC2CC3)c1F.
What is the InChIKey of N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is FXUYBHOQTCBPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-14-11(2-1-3-13(14)18(19)20)8-16-12-9-17-6-4-10(12)5-7-17/h1-3,10,12,16H,4-9H2.
What are the key properties of N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 279.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 107348903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).