N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine

C22H16F26N4O2 — CID 173230959

IUPACN-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine
SMILESCCN(C)c1nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C22H16F26N4O2/c1-3-52(2)8-49-9(53-6-4-11(23,24)13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)51-10(50-8)54-7-5-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h3-7H2,1-2H3
InChIKeyKYCMZGPWJOPJFX-UHFFFAOYSA-N
MW862.34 g/mol
LogP9.34
Rot. Bonds18

About N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine

N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine (PubChem CID 173230959) has the molecular formula C22H16F26N4O2 and a molecular weight of 862.34 g/mol. Its IUPAC name is N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine
PubChem CID173230959
Molecular FormulaC22H16F26N4O2
Molecular Weight862.34 g/mol
Exact Mass862.09
IUPAC NameN-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine
SMILESCCN(C)c1nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C22H16F26N4O2/c1-3-52(2)8-49-9(53-6-4-11(23,24)13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)51-10(50-8)54-7-5-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h3-7H2,1-2H3
InChIKeyKYCMZGPWJOPJFX-UHFFFAOYSA-N
XLogP9.34
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.34
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine with MolForge

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Related Compounds

2-N-[difluoro(heptoxy)methyl]-2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 18431957
2-N,4-N,4-N,6-N,6-N-pentakis(methoxymethyl)-2-N-(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluorooctoxymethyl)-1,3,5-triazine-2,4,6-triamine
CID 160272442
4-chloro-N,N-diethyl-6-octoxy-1,3,5-triazin-2-amine
CID 63505765
2-N,2-N-diethyl-6-octoxy-1,3,5-triazine-2,4-diamine
CID 80842602

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine?
The IUPAC name of N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine (CID 173230959) is N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine is CCN(C)c1nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine?
The InChIKey is KYCMZGPWJOPJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F26N4O2/c1-3-52(2)8-49-9(53-6-4-11(23,24)13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)51-10(50-8)54-7-5-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h3-7H2,1-2H3.
What are the key properties of N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine?
N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine has a molecular weight of 862.34 g/mol, XLogP of 9.34, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 173230959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).