ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate

C15H13BrF3N5O4 — CID 86614486

IUPACethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1cc(Br)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H13BrF3N5O4/c1-2-28-14(25)23(7-8-3-4-10(21-6-8)15(17,18)19)9-5-11(16)22-13(20)12(9)24(26)27/h3-6H,2,7H2,1H3,(H2,20,22)
InChIKeyVFHNBUQMWBUYLI-UHFFFAOYSA-N
MW464.20 g/mol
LogP3.91
Rot. Bonds5

About ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate

ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (PubChem CID 86614486) has the molecular formula C15H13BrF3N5O4 and a molecular weight of 464.20 g/mol. Its IUPAC name is ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
PubChem CID86614486
Molecular FormulaC15H13BrF3N5O4
Molecular Weight464.20 g/mol
Exact Mass463.01
IUPAC Nameethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1cc(Br)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H13BrF3N5O4/c1-2-28-14(25)23(7-8-3-4-10(21-6-8)15(17,18)19)9-5-11(16)22-13(20)12(9)24(26)27/h3-6H,2,7H2,1H3,(H2,20,22)
InChIKeyVFHNBUQMWBUYLI-UHFFFAOYSA-N
XLogP3.91
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (CID 86614486) is ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is CCOC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1cc(Br)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is VFHNBUQMWBUYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N5O4/c1-2-28-14(25)23(7-8-3-4-10(21-6-8)15(17,18)19)9-5-11(16)22-13(20)12(9)24(26)27/h3-6H,2,7H2,1H3,(H2,20,22).
What are the key properties of ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 464.20 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 86614486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).