N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C14H18FN3O2 — CID 81305631

IUPACN-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(Nc1c(F)cccc1[N+](=O)[O-])C2
InChIInChI=1S/C14H18FN3O2/c1-17-10-5-6-11(17)8-9(7-10)16-14-12(15)3-2-4-13(14)18(19)20/h2-4,9-11,16H,5-8H2,1H3
InChIKeyUTBOOYNHQVBFEQ-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.77
Rot. Bonds3

About N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 81305631) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID81305631
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC NameN-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(Nc1c(F)cccc1[N+](=O)[O-])C2
InChIInChI=1S/C14H18FN3O2/c1-17-10-5-6-11(17)8-9(7-10)16-14-12(15)3-2-4-13(14)18(19)20/h2-4,9-11,16H,5-8H2,1H3
InChIKeyUTBOOYNHQVBFEQ-UHFFFAOYSA-N
XLogP2.77
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.77
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-(2,6-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131807
1-cyclopropyl-N-(2-fluoro-6-nitrophenyl)pyrrolidin-3-amine
CID 81309720
N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 53302995
N-(2-fluoro-6-nitrophenyl)oxepan-4-amine
CID 81310438
N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline
CID 81310002
N-(dicyclopropylmethyl)-2-fluoro-6-nitroaniline
CID 81309811
N-(2-fluoro-6-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 81310161
N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline
CID 115551488
(2-fluoro-6-nitrophenyl)hydrazine
CID 81310893
N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65470702
N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306465
N-[(3-cyclopropylimidazol-4-yl)methyl]-2-fluoro-6-nitroaniline
CID 81306874

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 81305631) is N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN1C2CCC1CC(Nc1c(F)cccc1[N+](=O)[O-])C2.
What is the InChIKey of N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is UTBOOYNHQVBFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-17-10-5-6-11(17)8-9(7-10)16-14-12(15)3-2-4-13(14)18(19)20/h2-4,9-11,16H,5-8H2,1H3.
What are the key properties of N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 279.31 g/mol, XLogP of 2.77, 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)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 81305631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).