2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine

C17H12BrF3N6O4 — CID 161410758

IUPAC2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESNc1cc(-c2ccccc2C(F)(F)F)ncc1[N+](=O)[O-].Nc1cc(Br)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H8F3N3O2.C5H4BrN3O2/c13-12(14,15)8-4-2-1-3-7(8)10-5-9(16)11(6-17-10)18(19)20;6-5-1-3(7)4(2-8-5)9(10)11/h1-6H,(H2,16,17);1-2H,(H2,7,8)
InChIKeyVVKXVSOTTAMTDH-UHFFFAOYSA-N
MW501.22 g/mol
LogP4.59
Rot. Bonds3

About 2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine

2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine (PubChem CID 161410758) has the molecular formula C17H12BrF3N6O4 and a molecular weight of 501.22 g/mol. Its IUPAC name is 2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
PubChem CID161410758
Molecular FormulaC17H12BrF3N6O4
Molecular Weight501.22 g/mol
Exact Mass500.01
IUPAC Name2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESNc1cc(-c2ccccc2C(F)(F)F)ncc1[N+](=O)[O-].Nc1cc(Br)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H8F3N3O2.C5H4BrN3O2/c13-12(14,15)8-4-2-1-3-7(8)10-5-9(16)11(6-17-10)18(19)20;6-5-1-3(7)4(2-8-5)9(10)11/h1-6H,(H2,16,17);1-2H,(H2,7,8)
InChIKeyVVKXVSOTTAMTDH-UHFFFAOYSA-N
XLogP4.59
TPSA164.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.22
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-4-amine
CID 10017507
2-Bromo-5-[(4-fluorophenyl)methyl]-3-nitropyridine
CID 57354876
6-[(5-Methyl-2-pyridinyl)methyl]-3-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine
CID 58645256
4-Nitro-6-(2-trifluoromethyl-phenyl)-pyridin-3-ylamine
CID 59280077
5-Nitro-2-(2-trifluoromethyl-phenyl)-pyridin-4-ylamine
CID 67412415
2-(3-Fluorophenyl)-3-nitropyridin-4-amine
CID 67692672
2-(2,3-Difluorophenyl)-3-nitropyridin-4-amine
CID 69134185
4-Bromo-1-oxido-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-1-ium-3-amine
CID 69245459
2-Fluoro-5-(5-nitro-6-phenylpyridin-3-yl)pyridine
CID 71059621
N-Benzyl-2-bromo-3-nitro-6-(trifluoromethyl)pyridin-4-amine
CID 87303970
5-Nitro-2-(2-(trifluoromethyl)phenyl)pyridine
CID 89597737
2-Fluoro-5-nitro-6-phenyl-3-pyridin-3-ylpyridine
CID 90024371

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The IUPAC name of 2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine (CID 161410758) is 2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine.
What is the SMILES notation for 2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The canonical SMILES for 2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine is Nc1cc(-c2ccccc2C(F)(F)F)ncc1[N+](=O)[O-].Nc1cc(Br)ncc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The InChIKey is VVKXVSOTTAMTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2.C5H4BrN3O2/c13-12(14,15)8-4-2-1-3-7(8)10-5-9(16)11(6-17-10)18(19)20;6-5-1-3(7)4(2-8-5)9(10)11/h1-6H,(H2,16,17);1-2H,(H2,7,8).
What are the key properties of 2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine has a molecular weight of 501.22 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitropyridin-4-amine;5-nitro-2-[2-(trifluoromethyl)phenyl]pyridin-4-amine is sourced from PubChem (CID 161410758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).