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

C17H22F3N5O — CID 71588868

IUPAC2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCCCCCNc1nc(Nc2ccc(C)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H22F3N5O/c1-3-4-5-10-21-14-23-15(22-13-8-6-12(2)7-9-13)25-16(24-14)26-11-17(18,19)20/h6-9H,3-5,10-11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyKNUZMPYOGKVADE-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.47
Rot. Bonds9

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

2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 71588868) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID71588868
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCCCCCNc1nc(Nc2ccc(C)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H22F3N5O/c1-3-4-5-10-21-14-23-15(22-13-8-6-12(2)7-9-13)25-16(24-14)26-11-17(18,19)20/h6-9H,3-5,10-11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyKNUZMPYOGKVADE-UHFFFAOYSA-N
XLogP4.47
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 71588868) is 2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is CCCCCNc1nc(Nc2ccc(C)cc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is KNUZMPYOGKVADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-3-4-5-10-21-14-23-15(22-13-8-6-12(2)7-9-13)25-16(24-14)26-11-17(18,19)20/h6-9H,3-5,10-11H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 369.39 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylphenyl)-4-N-pentyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71588868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).