1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol

C10H13F6N5O — CID 88501029

IUPAC1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCc1nc(NCC(F)(F)F)nc(N(CC(F)(F)F)C(C)O)n1
InChIInChI=1S/C10H13F6N5O/c1-5-18-7(17-3-9(11,12)13)20-8(19-5)21(6(2)22)4-10(14,15)16/h6,22H,3-4H2,1-2H3,(H,17,18,19,20)
InChIKeyUAQXXJMQQWVVRV-UHFFFAOYSA-N
MW333.24 g/mol
LogP1.86
Rot. Bonds5

About 1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol

1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 88501029) has the molecular formula C10H13F6N5O and a molecular weight of 333.24 g/mol. Its IUPAC name is 1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID88501029
Molecular FormulaC10H13F6N5O
Molecular Weight333.24 g/mol
Exact Mass333.10
IUPAC Name1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCc1nc(NCC(F)(F)F)nc(N(CC(F)(F)F)C(C)O)n1
InChIInChI=1S/C10H13F6N5O/c1-5-18-7(17-3-9(11,12)13)20-8(19-5)21(6(2)22)4-10(14,15)16/h6,22H,3-4H2,1-2H3,(H,17,18,19,20)
InChIKeyUAQXXJMQQWVVRV-UHFFFAOYSA-N
XLogP1.86
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol (CID 88501029) is 1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol is Cc1nc(NCC(F)(F)F)nc(N(CC(F)(F)F)C(C)O)n1.
What is the InChIKey of 1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is UAQXXJMQQWVVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6N5O/c1-5-18-7(17-3-9(11,12)13)20-8(19-5)21(6(2)22)4-10(14,15)16/h6,22H,3-4H2,1-2H3,(H,17,18,19,20).
What are the key properties of 1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol?
1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 333.24 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 88501029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).