N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine

C8H8F3N3O3 — CID 67356964

IUPACN-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine
SMILESCNc1nc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H8F3N3O3/c1-12-7-5(14(15)16)2-3-6(13-7)17-4-8(9,10)11/h2-3H,4H2,1H3,(H,12,13)
InChIKeyPTAJGXMNGXXUQC-UHFFFAOYSA-N
MW251.16 g/mol
LogP1.97
Rot. Bonds4

About N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine

N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine (PubChem CID 67356964) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine
PubChem CID67356964
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC NameN-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine
SMILESCNc1nc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H8F3N3O3/c1-12-7-5(14(15)16)2-3-6(13-7)17-4-8(9,10)11/h2-3H,4H2,1H3,(H,12,13)
InChIKeyPTAJGXMNGXXUQC-UHFFFAOYSA-N
XLogP1.97
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine?
The IUPAC name of N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine (CID 67356964) is N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine.
What is the SMILES notation for N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine?
The canonical SMILES for N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine is CNc1nc(OCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine?
The InChIKey is PTAJGXMNGXXUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c1-12-7-5(14(15)16)2-3-6(13-7)17-4-8(9,10)11/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine?
N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine has a molecular weight of 251.16 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-amine is sourced from PubChem (CID 67356964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).