6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine

C11H18F3N5O2 — CID 80819979

IUPAC6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(NCCOCC(F)(F)F)nc(OC)n1
InChIInChI=1S/C11H18F3N5O2/c1-3-4-15-8-17-9(19-10(18-8)20-2)16-5-6-21-7-11(12,13)14/h3-7H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyBRGAHNDVCNXVNE-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.69
Rot. Bonds9

About 6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine

6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 80819979) has the molecular formula C11H18F3N5O2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID80819979
Molecular FormulaC11H18F3N5O2
Molecular Weight309.29 g/mol
Exact Mass309.14
IUPAC Name6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(NCCOCC(F)(F)F)nc(OC)n1
InChIInChI=1S/C11H18F3N5O2/c1-3-4-15-8-17-9(19-10(18-8)20-2)16-5-6-21-7-11(12,13)14/h3-7H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyBRGAHNDVCNXVNE-UHFFFAOYSA-N
XLogP1.69
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine (CID 80819979) is 6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine is CCCNc1nc(NCCOCC(F)(F)F)nc(OC)n1.
What is the InChIKey of 6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BRGAHNDVCNXVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5O2/c1-3-4-15-8-17-9(19-10(18-8)20-2)16-5-6-21-7-11(12,13)14/h3-7H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine?
6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 309.29 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-N-propyl-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80819979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).