tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

C21H28F3N5O3 — CID 71588873

IUPACtert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCCNc1nc(Nc2ccc(C(=O)OC(C)(C)C)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C21H28F3N5O3/c1-5-6-7-12-25-17-27-18(29-19(28-17)31-13-21(22,23)24)26-15-10-8-14(9-11-15)16(30)32-20(2,3)4/h8-11H,5-7,12-13H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyPRGOEXVBESQRDM-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.11
Rot. Bonds10

About tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 71588873) has the molecular formula C21H28F3N5O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID71588873
Molecular FormulaC21H28F3N5O3
Molecular Weight455.48 g/mol
Exact Mass455.21
IUPAC Nametert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCCCCNc1nc(Nc2ccc(C(=O)OC(C)(C)C)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C21H28F3N5O3/c1-5-6-7-12-25-17-27-18(29-19(28-17)31-13-21(22,23)24)26-15-10-8-14(9-11-15)16(30)32-20(2,3)4/h8-11H,5-7,12-13H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyPRGOEXVBESQRDM-UHFFFAOYSA-N
XLogP5.11
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 71588873) is tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is CCCCCNc1nc(Nc2ccc(C(=O)OC(C)(C)C)cc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is PRGOEXVBESQRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O3/c1-5-6-7-12-25-17-27-18(29-19(28-17)31-13-21(22,23)24)26-15-10-8-14(9-11-15)16(30)32-20(2,3)4/h8-11H,5-7,12-13H2,1-4H3,(H2,25,26,27,28,29).
What are the key properties of tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 455.48 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 71588873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).