N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine

C17H18F6N6O — CID 1114001

IUPACN-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine
SMILESFC(F)(F)C(Oc1nc(NCc2ccccc2)nc(N2CCNCC2)n1)C(F)(F)F
InChIInChI=1S/C17H18F6N6O/c18-16(19,20)12(17(21,22)23)30-15-27-13(25-10-11-4-2-1-3-5-11)26-14(28-15)29-8-6-24-7-9-29/h1-5,12,24H,6-10H2,(H,25,26,27,28)
InChIKeyHXUHQJYFXJTCAV-UHFFFAOYSA-N
MW436.36 g/mol
LogP2.77
Rot. Bonds6

About N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine

N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine (PubChem CID 1114001) has the molecular formula C17H18F6N6O and a molecular weight of 436.36 g/mol. Its IUPAC name is N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine
PubChem CID1114001
Molecular FormulaC17H18F6N6O
Molecular Weight436.36 g/mol
Exact Mass436.14
IUPAC NameN-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine
SMILESFC(F)(F)C(Oc1nc(NCc2ccccc2)nc(N2CCNCC2)n1)C(F)(F)F
InChIInChI=1S/C17H18F6N6O/c18-16(19,20)12(17(21,22)23)30-15-27-13(25-10-11-4-2-1-3-5-11)26-14(28-15)29-8-6-24-7-9-29/h1-5,12,24H,6-10H2,(H,25,26,27,28)
InChIKeyHXUHQJYFXJTCAV-UHFFFAOYSA-N
XLogP2.77
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine (CID 1114001) is N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine is FC(F)(F)C(Oc1nc(NCc2ccccc2)nc(N2CCNCC2)n1)C(F)(F)F.
What is the InChIKey of N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is HXUHQJYFXJTCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N6O/c18-16(19,20)12(17(21,22)23)30-15-27-13(25-10-11-4-2-1-3-5-11)26-14(28-15)29-8-6-24-7-9-29/h1-5,12,24H,6-10H2,(H,25,26,27,28).
What are the key properties of N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 436.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 1114001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).