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

C13H15BrFN3O2 — CID 66111668

IUPAC8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrFN3O2/c14-10-5-13(18(19)20)12(6-11(10)15)17-8-1-2-9(17)4-7(16)3-8/h5-9H,1-4,16H2
InChIKeyWTJDSKPBGWDLOJ-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.95
Rot. Bonds2

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

8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 66111668) has the molecular formula C13H15BrFN3O2 and a molecular weight of 344.18 g/mol. Its IUPAC name is 8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID66111668
Molecular FormulaC13H15BrFN3O2
Molecular Weight344.18 g/mol
Exact Mass343.03
IUPAC Name8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrFN3O2/c14-10-5-13(18(19)20)12(6-11(10)15)17-8-1-2-9(17)4-7(16)3-8/h5-9H,1-4,16H2
InChIKeyWTJDSKPBGWDLOJ-UHFFFAOYSA-N
XLogP2.95
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.95
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

[1-(4-bromo-5-fluoro-2-nitrophenyl)azetidin-3-yl]methanol
CID 66111877
9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712608
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 66112465
1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one
CID 168688998
1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 66110101
1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369910
3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine
CID 116739740
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-4-N-methylcyclohexane-1,4-diamine
CID 79121931
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole
CID 66109556
7-(5-fluoro-4-iodo-2-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66088682
(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine
CID 137377188

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine (CID 66111668) is 8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine is NC1CC2CCC(C1)N2c1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is WTJDSKPBGWDLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2/c14-10-5-13(18(19)20)12(6-11(10)15)17-8-1-2-9(17)4-7(16)3-8/h5-9H,1-4,16H2.
What are the key properties of 8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine?
8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 344.18 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-5-fluoro-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 66111668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).