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

C11H13F9N6O2 — CID 10477894

IUPAC[[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
SMILESOCN(CC(F)(F)F)c1nc(NCC(F)(F)F)nc(N(CO)CC(F)(F)F)n1
InChIInChI=1S/C11H13F9N6O2/c12-9(13,14)1-21-6-22-7(25(4-27)2-10(15,16)17)24-8(23-6)26(5-28)3-11(18,19)20/h27-28H,1-5H2,(H,21,22,23,24)
InChIKeyDHCNFUOPMQQMEX-UHFFFAOYSA-N
MW432.25 g/mol
LogP1.48
Rot. Bonds8

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

[[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol (PubChem CID 10477894) has the molecular formula C11H13F9N6O2 and a molecular weight of 432.25 g/mol. Its IUPAC name is [[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol.

Molecular Properties

Compound Name[[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
PubChem CID10477894
Molecular FormulaC11H13F9N6O2
Molecular Weight432.25 g/mol
Exact Mass432.10
IUPAC Name[[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol
SMILESOCN(CC(F)(F)F)c1nc(NCC(F)(F)F)nc(N(CO)CC(F)(F)F)n1
InChIInChI=1S/C11H13F9N6O2/c12-9(13,14)1-21-6-22-7(25(4-27)2-10(15,16)17)24-8(23-6)26(5-28)3-11(18,19)20/h27-28H,1-5H2,(H,21,22,23,24)
InChIKeyDHCNFUOPMQQMEX-UHFFFAOYSA-N
XLogP1.48
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol?
The IUPAC name of [[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) is [[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol.
What is the SMILES notation for [[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol?
The canonical SMILES for [[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol is OCN(CC(F)(F)F)c1nc(NCC(F)(F)F)nc(N(CO)CC(F)(F)F)n1.
What is the InChIKey of [[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol?
The InChIKey is DHCNFUOPMQQMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F9N6O2/c12-9(13,14)1-21-6-22-7(25(4-27)2-10(15,16)17)24-8(23-6)26(5-28)3-11(18,19)20/h27-28H,1-5H2,(H,21,22,23,24).
What are the key properties of [[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol?
[[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol has a molecular weight of 432.25 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[hydroxymethyl(2,2,2-trifluoroethyl)amino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]-(2,2,2-trifluoroethyl)amino]methanol is sourced from PubChem (CID 10477894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).