[[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol

C12H15F9N6O3 — CID 10457038

IUPAC[[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
SMILESOCN(CC(F)(F)F)c1nc(N(CO)CC(F)(F)F)nc(N(CO)CC(F)(F)F)n1
InChIInChI=1S/C12H15F9N6O3/c13-10(14,15)1-25(4-28)7-22-8(26(5-29)2-11(16,17)18)24-9(23-7)27(6-30)3-12(19,20)21/h28-30H,1-6H2
InChIKeyFEBXWZBUKABMBA-UHFFFAOYSA-N
MW462.27 g/mol
LogP0.83
Rot. Bonds9

About [[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol

[[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol (PubChem CID 10457038) has the molecular formula C12H15F9N6O3 and a molecular weight of 462.27 g/mol. Its IUPAC name is [[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol.

Molecular Properties

Compound Name[[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
PubChem CID10457038
Molecular FormulaC12H15F9N6O3
Molecular Weight462.27 g/mol
Exact Mass462.11
IUPAC Name[[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
SMILESOCN(CC(F)(F)F)c1nc(N(CO)CC(F)(F)F)nc(N(CO)CC(F)(F)F)n1
InChIInChI=1S/C12H15F9N6O3/c13-10(14,15)1-25(4-28)7-22-8(26(5-29)2-11(16,17)18)24-9(23-7)27(6-30)3-12(19,20)21/h28-30H,1-6H2
InChIKeyFEBXWZBUKABMBA-UHFFFAOYSA-N
XLogP0.83
TPSA109.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[4,6-Bis[cyanomethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]acetonitrile
CID 9884058
[[4,6-Bis(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
CID 9978430
Methanol, [[6-[[(hydroxymethoxy)methyl](2,2,2-trifluoroethyl)amino]-1,3,5-triazine-2,4-diyl]bis[(2,2,2-trifluoroethyl)imino]]bis-
CID 9870276
[[4-(Methylamino)-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
CID 10019773
[[4-[Hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
CID 10477894
[[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
CID 14925798
2-[(4,6-Difluoro-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethanol
CID 20537877
[2,2,2-Trifluoroethyl-[4-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]methanol
CID 88318977
[[4-[Bis(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
CID 88333435
2-[[4,6-Bis[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]-(2-hydroxyethyl)amino]-1,1-difluoroethanol
CID 90392192
2-[[4,6-Bis[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-ethylamino]ethanol
CID 149285128
[[4,6-Bis(methylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
CID 10333116

Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol?
The IUPAC name of [[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol (CID 10457038) is [[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol.
What is the SMILES notation for [[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol?
The canonical SMILES for [[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol is OCN(CC(F)(F)F)c1nc(N(CO)CC(F)(F)F)nc(N(CO)CC(F)(F)F)n1.
What is the InChIKey of [[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol?
The InChIKey is FEBXWZBUKABMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F9N6O3/c13-10(14,15)1-25(4-28)7-22-8(26(5-29)2-11(16,17)18)24-9(23-7)27(6-30)3-12(19,20)21/h28-30H,1-6H2.
What are the key properties of [[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol?
[[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol has a molecular weight of 462.27 g/mol, XLogP of 0.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[hydroxymethyl(2,2,2-trifluoroethyl)amino]-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol is sourced from PubChem (CID 10457038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).