2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C16H19F3N6O3 — CID 2826833

IUPAC2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C16H19F3N6O3/c1-2-3-4-9-20-13-22-14(24-15(23-13)28-10-16(17,18)19)21-11-5-7-12(8-6-11)25(26)27/h5-8H,2-4,9-10H2,1H3,(H2,20,21,22,23,24)
InChIKeyZKEGXILVFBAJOX-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.07
Rot. Bonds10

About 2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 2826833) has the molecular formula C16H19F3N6O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID2826833
Molecular FormulaC16H19F3N6O3
Molecular Weight400.36 g/mol
Exact Mass400.15
IUPAC Name2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C16H19F3N6O3/c1-2-3-4-9-20-13-22-14(24-15(23-13)28-10-16(17,18)19)21-11-5-7-12(8-6-11)25(26)27/h5-8H,2-4,9-10H2,1H3,(H2,20,21,22,23,24)
InChIKeyZKEGXILVFBAJOX-UHFFFAOYSA-N
XLogP4.07
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 2826833) is 2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is CCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is ZKEGXILVFBAJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O3/c1-2-3-4-9-20-13-22-14(24-15(23-13)28-10-16(17,18)19)21-11-5-7-12(8-6-11)25(26)27/h5-8H,2-4,9-10H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 400.36 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-nitrophenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2826833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).