N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine

C13H15BrFN3O2 — CID 116739474

IUPACN-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NC1CC2CCC(C1)N2
InChIInChI=1S/C13H15BrFN3O2/c14-10-5-12(13(18(19)20)6-11(10)15)17-9-3-7-1-2-8(4-9)16-7/h5-9,16-17H,1-4H2
InChIKeyYDZYDBXOVAFXNU-UHFFFAOYSA-N
MW344.18 g/mol
LogP3.19
Rot. Bonds3

About N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine

N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 116739474) has the molecular formula C13H15BrFN3O2 and a molecular weight of 344.18 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID116739474
Molecular FormulaC13H15BrFN3O2
Molecular Weight344.18 g/mol
Exact Mass343.03
IUPAC NameN-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NC1CC2CCC(C1)N2
InChIInChI=1S/C13H15BrFN3O2/c14-10-5-12(13(18(19)20)6-11(10)15)17-9-3-7-1-2-8(4-9)16-7/h5-9,16-17H,1-4H2
InChIKeyYDZYDBXOVAFXNU-UHFFFAOYSA-N
XLogP3.19
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 53.19
H-Bond Donors ≤ 52
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

5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
5-bromo-N-(3,3-dimethylcyclohexyl)-4-fluoro-2-nitroaniline
CID 116737260
(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
CID 155341692
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905
N-(5-bromo-4-fluoro-2-nitrophenyl)-2-methylpiperidin-3-amine
CID 114695324
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-bromo-4-nitrobenzenesulfonamide
CID 119967656

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine (CID 116739474) is N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine is O=[N+]([O-])c1cc(F)c(Br)cc1NC1CC2CCC(C1)N2.
What is the InChIKey of N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is YDZYDBXOVAFXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2/c14-10-5-12(13(18(19)20)6-11(10)15)17-9-3-7-1-2-8(4-9)16-7/h5-9,16-17H,1-4H2.
What are the key properties of N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 344.18 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 116739474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).