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

C16H20F3N5O — CID 71588859

IUPAC4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCCCCCNc1nc(Nc2ccccc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C16H20F3N5O/c1-2-3-7-10-20-13-22-14(21-12-8-5-4-6-9-12)24-15(23-13)25-11-16(17,18)19/h4-6,8-9H,2-3,7,10-11H2,1H3,(H2,20,21,22,23,24)
InChIKeyJIMPMDOHLWBBRM-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.16
Rot. Bonds9

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

4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 71588859) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID71588859
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESCCCCCNc1nc(Nc2ccccc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C16H20F3N5O/c1-2-3-7-10-20-13-22-14(21-12-8-5-4-6-9-12)24-15(23-13)25-11-16(17,18)19/h4-6,8-9H,2-3,7,10-11H2,1H3,(H2,20,21,22,23,24)
InChIKeyJIMPMDOHLWBBRM-UHFFFAOYSA-N
XLogP4.16
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.16
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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Related Compounds

1,3,5-Triazine-2,4-diamine, 6-(4-morpholinyl)-n2,n4-diphenyl-
CID 780750
4,6-dimethoxy-N-phenyl-1,3,5-triazin-2-amine
CID 35020
6-Chloro-N-isopropyl-N'-phenyl-[1,3,5]triazine-2,4-diamine
CID 790766
6-chloro-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 840843
N-Allyl-6-chloro-N'-phenyl-[1,3,5]triazine-2,4-diamine
CID 3107858
N-methyl-N'-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 2266465
(4,6-Dimethoxy-[1,3,5]triazin-2-yl)-(2-fluoro-phenyl)-amine
CID 784146
(4,6-Diethoxy-[1,3,5]triazin-2-yl)-(2-fluoro-phenyl)-amine
CID 1158964
1-(2-((4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl)oxy)ethyl)-3-phenylurea
CID 658880
N,N'-bis(4-fluorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
CID 1333301
1-(2-((4,6-Bis(diethylamino)-1,3,5-triazin-2-yl)oxy)ethyl)-3-phenylurea
CID 4364919
6-methoxy-N-[2-(4-morpholinyl)ethyl]-N'-phenyl-1,3,5-triazine-2,4-diamine
CID 694565

Frequently Asked Questions

What is the IUPAC name of 4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 71588859) is 4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is CCCCCNc1nc(Nc2ccccc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is JIMPMDOHLWBBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-2-3-7-10-20-13-22-14(21-12-8-5-4-6-9-12)24-15(23-13)25-11-16(17,18)19/h4-6,8-9H,2-3,7,10-11H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 355.36 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-pentyl-2-N-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71588859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).