N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C14H18FN3O2 — CID 115980294

IUPACN-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=[N+]([O-])c1cc(F)cc(CNC2CN3CCC2CC3)c1
InChIInChI=1S/C14H18FN3O2/c15-12-5-10(6-13(7-12)18(19)20)8-16-14-9-17-3-1-11(14)2-4-17/h5-7,11,14,16H,1-4,8-9H2
InChIKeyDUEWHWMLVCYYHC-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.92
Rot. Bonds4

About N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 115980294) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID115980294
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC NameN-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=[N+]([O-])c1cc(F)cc(CNC2CN3CCC2CC3)c1
InChIInChI=1S/C14H18FN3O2/c15-12-5-10(6-13(7-12)18(19)20)8-16-14-9-17-3-1-11(14)2-4-17/h5-7,11,14,16H,1-4,8-9H2
InChIKeyDUEWHWMLVCYYHC-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-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 115350227
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 112646785
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylcyclopentan-1-amine
CID 112646753
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine
CID 115980416
N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 107348903
N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine
CID 112646860
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 115980961
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980466
[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol
CID 112649123
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834550

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 115980294) is N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is O=[N+]([O-])c1cc(F)cc(CNC2CN3CCC2CC3)c1.
What is the InChIKey of N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is DUEWHWMLVCYYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-12-5-10(6-13(7-12)18(19)20)8-16-14-9-17-3-1-11(14)2-4-17/h5-7,11,14,16H,1-4,8-9H2.
What are the key properties of N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(3-fluoro-5-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-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 115980294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).