2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine

C16H16F6N6O3 — CID 129304809

IUPAC2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C16H16F6N6O3/c1-3-27(4-2)13-24-12(23-9-6-5-7-10(8-9)28(29)30)25-14(26-13)31-11(15(17,18)19)16(20,21)22/h5-8,11H,3-4H2,1-2H3,(H,23,24,25,26)
InChIKeyNDFLPIWKRXACOV-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.24
Rot. Bonds8

About 2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine

2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 129304809) has the molecular formula C16H16F6N6O3 and a molecular weight of 454.33 g/mol. Its IUPAC name is 2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID129304809
Molecular FormulaC16H16F6N6O3
Molecular Weight454.33 g/mol
Exact Mass454.12
IUPAC Name2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C16H16F6N6O3/c1-3-27(4-2)13-24-12(23-9-6-5-7-10(8-9)28(29)30)25-14(26-13)31-11(15(17,18)19)16(20,21)22/h5-8,11H,3-4H2,1-2H3,(H,23,24,25,26)
InChIKeyNDFLPIWKRXACOV-UHFFFAOYSA-N
XLogP4.24
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine (CID 129304809) is 2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NDFLPIWKRXACOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N6O3/c1-3-27(4-2)13-24-12(23-9-6-5-7-10(8-9)28(29)30)25-14(26-13)31-11(15(17,18)19)16(20,21)22/h5-8,11H,3-4H2,1-2H3,(H,23,24,25,26).
What are the key properties of 2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine?
2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 454.33 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 129304809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).