N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

C11H18F3N6O+ — CID 7301238

IUPACN-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCCNc1nc(OCC(F)(F)F)nc(N2CC[NH2+]CC2)n1
InChIInChI=1S/C11H17F3N6O/c1-2-16-8-17-9(20-5-3-15-4-6-20)19-10(18-8)21-7-11(12,13)14/h15H,2-7H2,1H3,(H,16,17,18,19)/p+1
InChIKeyDKPJWDUDMQNRHA-UHFFFAOYSA-O
MW307.30 g/mol
LogP-0.37
Rot. Bonds5

About N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (PubChem CID 7301238) has the molecular formula C11H18F3N6O+ and a molecular weight of 307.30 g/mol. Its IUPAC name is N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
PubChem CID7301238
Molecular FormulaC11H18F3N6O+
Molecular Weight307.30 g/mol
Exact Mass307.15
IUPAC NameN-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCCNc1nc(OCC(F)(F)F)nc(N2CC[NH2+]CC2)n1
InChIInChI=1S/C11H17F3N6O/c1-2-16-8-17-9(20-5-3-15-4-6-20)19-10(18-8)21-7-11(12,13)14/h15H,2-7H2,1H3,(H,16,17,18,19)/p+1
InChIKeyDKPJWDUDMQNRHA-UHFFFAOYSA-O
XLogP-0.37
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The IUPAC name of N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (CID 7301238) is N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is CCNc1nc(OCC(F)(F)F)nc(N2CC[NH2+]CC2)n1.
What is the InChIKey of N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The InChIKey is DKPJWDUDMQNRHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17F3N6O/c1-2-16-8-17-9(20-5-3-15-4-6-20)19-10(18-8)21-7-11(12,13)14/h15H,2-7H2,1H3,(H,16,17,18,19)/p+1.
What are the key properties of N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine has a molecular weight of 307.30 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-piperazin-4-ium-1-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 7301238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).