9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine

C14H18FN3O2 — CID 62712608

IUPAC9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESNC1CC2CCCC(C1)N2c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H18FN3O2/c15-13-8-12(18(19)20)4-5-14(13)17-10-2-1-3-11(17)7-9(16)6-10/h4-5,8-11H,1-3,6-7,16H2
InChIKeyCKAZRKGLNQVSPB-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.58
Rot. Bonds2

About 9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine

9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 62712608) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID62712608
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESNC1CC2CCCC(C1)N2c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H18FN3O2/c15-13-8-12(18(19)20)4-5-14(13)17-10-2-1-3-11(17)7-9(16)6-10/h4-5,8-11H,1-3,6-7,16H2
InChIKeyCKAZRKGLNQVSPB-UHFFFAOYSA-N
XLogP2.58
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.58
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

8-(2-fluoro-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739526
8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane
CID 126483766
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 66111668
1-(2-fluoro-4-nitrophenyl)-3,4-dihydro-2H-pyridine
CID 141075149
2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322945
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
9-(4-chloro-2-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62712334
3-bromo-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 63788071
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566

Frequently Asked Questions

What is the IUPAC name of 9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine (CID 62712608) is 9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine is NC1CC2CCCC(C1)N2c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is CKAZRKGLNQVSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-13-8-12(18(19)20)4-5-14(13)17-10-2-1-3-11(17)7-9(16)6-10/h4-5,8-11H,1-3,6-7,16H2.
What are the key properties of 9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 279.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 62712608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).