2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine

C12H4Br4F3N3O2 — CID 21331929

IUPAC2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2c(Br)c(Br)nc(Br)c2Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H4Br4F3N3O2/c13-7-9(8(14)11(16)21-10(7)15)20-6-2-1-4(22(23)24)3-5(6)12(17,18)19/h1-3H,(H,20,21)
InChIKeyXTMZBLVTHBXTHC-UHFFFAOYSA-N
MW598.79 g/mol
LogP6.80
Rot. Bonds3

About 2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine

2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine (PubChem CID 21331929) has the molecular formula C12H4Br4F3N3O2 and a molecular weight of 598.79 g/mol. Its IUPAC name is 2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine
PubChem CID21331929
Molecular FormulaC12H4Br4F3N3O2
Molecular Weight598.79 g/mol
Exact Mass594.70
IUPAC Name2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2c(Br)c(Br)nc(Br)c2Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H4Br4F3N3O2/c13-7-9(8(14)11(16)21-10(7)15)20-6-2-1-4(22(23)24)3-5(6)12(17,18)19/h1-3H,(H,20,21)
InChIKeyXTMZBLVTHBXTHC-UHFFFAOYSA-N
XLogP6.80
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine?
The IUPAC name of 2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine (CID 21331929) is 2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine.
What is the SMILES notation for 2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine?
The canonical SMILES for 2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine is O=[N+]([O-])c1ccc(Nc2c(Br)c(Br)nc(Br)c2Br)c(C(F)(F)F)c1.
What is the InChIKey of 2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine?
The InChIKey is XTMZBLVTHBXTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br4F3N3O2/c13-7-9(8(14)11(16)21-10(7)15)20-6-2-1-4(22(23)24)3-5(6)12(17,18)19/h1-3H,(H,20,21).
What are the key properties of 2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine?
2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine has a molecular weight of 598.79 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrabromo-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine is sourced from PubChem (CID 21331929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).