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

C17H19F6N5O — CID 58039693

IUPAC4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H19F6N5O/c1-2-3-4-8-24-13-26-14(28-15(27-13)29-10-16(18,19)20)25-12-7-5-6-11(9-12)17(21,22)23/h5-7,9H,2-4,8,10H2,1H3,(H2,24,25,26,27,28)
InChIKeyBZWVHHGWYUAHRV-UHFFFAOYSA-N
MW423.36 g/mol
LogP5.18
Rot. Bonds9

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

4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 58039693) has the molecular formula C17H19F6N5O and a molecular weight of 423.36 g/mol. Its IUPAC name is 4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID58039693
Molecular FormulaC17H19F6N5O
Molecular Weight423.36 g/mol
Exact Mass423.15
IUPAC Name4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H19F6N5O/c1-2-3-4-8-24-13-26-14(28-15(27-13)29-10-16(18,19)20)25-12-7-5-6-11(9-12)17(21,22)23/h5-7,9H,2-4,8,10H2,1H3,(H2,24,25,26,27,28)
InChIKeyBZWVHHGWYUAHRV-UHFFFAOYSA-N
XLogP5.18
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.36
LogP ≤ 55.18
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

2-N-(3-(trifluoromethyl)phenyl)-1,3,5-triazine-2,4-diamine
CID 704906
(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-m-tolyl-amine
CID 1117926
N-methyl-N'-phenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 2266465
2-[[4-(3-Methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 3146158
4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-N-(4-methylphenyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
CID 1068748
(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-(3-trifluoromethyl-phenyl)-amine
CID 1089222
6-Ethoxy-N-(2-morpholin-4-yl-ethyl)-N'-p-tolyl-[1,3,5]triazine-2,4-diamine
CID 1109291
N,N-diethyl-6-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-N'-phenyl-1,3,5-triazine-2,4-diamine
CID 1381792
6-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-N-methyl-N'-phenyl-1,3,5-triazine-2,4-diamine
CID 3942679
N-Methyl-N'-phenyl-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazine-2,4-diamine
CID 129285899
CID 129304813
CID 129304813
CID 129304815
CID 129304815

Frequently Asked Questions

What is the IUPAC name of 4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 58039693) is 4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is CCCCCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BZWVHHGWYUAHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N5O/c1-2-3-4-8-24-13-26-14(28-15(27-13)29-10-16(18,19)20)25-12-7-5-6-11(9-12)17(21,22)23/h5-7,9H,2-4,8,10H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 423.36 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-pentyl-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).