ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate

C16H15F3N4O4 — CID 67454545

IUPACethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(C(F)(F)F)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C16H15F3N4O4/c1-2-27-15(24)22(9-10-6-4-3-5-7-10)11-8-12(16(17,18)19)21-14(20)13(11)23(25)26/h3-8H,2,9H2,1H3,(H2,20,21)
InChIKeyCKYRAMREDLSSRT-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.75
Rot. Bonds5

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

ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate (PubChem CID 67454545) has the molecular formula C16H15F3N4O4 and a molecular weight of 384.31 g/mol. Its IUPAC name is ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate
PubChem CID67454545
Molecular FormulaC16H15F3N4O4
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Nameethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(C(F)(F)F)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C16H15F3N4O4/c1-2-27-15(24)22(9-10-6-4-3-5-7-10)11-8-12(16(17,18)19)21-14(20)13(11)23(25)26/h3-8H,2,9H2,1H3,(H2,20,21)
InChIKeyCKYRAMREDLSSRT-UHFFFAOYSA-N
XLogP3.75
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate?
The IUPAC name of ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate (CID 67454545) is ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate.
What is the SMILES notation for ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate?
The canonical SMILES for ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate is CCOC(=O)N(Cc1ccccc1)c1cc(C(F)(F)F)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate?
The InChIKey is CKYRAMREDLSSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4/c1-2-27-15(24)22(9-10-6-4-3-5-7-10)11-8-12(16(17,18)19)21-14(20)13(11)23(25)26/h3-8H,2,9H2,1H3,(H2,20,21).
What are the key properties of ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate?
ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate has a molecular weight of 384.31 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate is sourced from PubChem (CID 67454545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).