2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine

C28H11F34N3O3 — CID 176747505

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine
SMILESCc1cccc(Oc2nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n2)c1
InChIInChI=1S/C28H11F34N3O3/c1-7-3-2-4-8(5-7)67-12-63-11(66-6-14(33,34)17(39,40)20(45,46)23(51,52)21(47,48)18(41,42)15(35,36)9(29)30)64-13(65-12)68-28(61,62)27(59,60)26(57,58)25(55,56)24(53,54)22(49,50)19(43,44)16(37,38)10(31)32/h2-5,9-10H,6H2,1H3
InChIKeyQVOIEGQAVUHUJP-UHFFFAOYSA-N
MW1083.35 g/mol
LogP12.75
Rot. Bonds22

About 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine (PubChem CID 176747505) has the molecular formula C28H11F34N3O3 and a molecular weight of 1083.35 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine
PubChem CID176747505
Molecular FormulaC28H11F34N3O3
Molecular Weight1083.35 g/mol
Exact Mass1083.03
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine
SMILESCc1cccc(Oc2nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n2)c1
InChIInChI=1S/C28H11F34N3O3/c1-7-3-2-4-8(5-7)67-12-63-11(66-6-14(33,34)17(39,40)20(45,46)23(51,52)21(47,48)18(41,42)15(35,36)9(29)30)64-13(65-12)68-28(61,62)27(59,60)26(57,58)25(55,56)24(53,54)22(49,50)19(43,44)16(37,38)10(31)32/h2-5,9-10H,6H2,1H3
InChIKeyQVOIEGQAVUHUJP-UHFFFAOYSA-N
XLogP12.75
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.35
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine (CID 176747505) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine is Cc1cccc(Oc2nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n2)c1.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine?
The InChIKey is QVOIEGQAVUHUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H11F34N3O3/c1-7-3-2-4-8(5-7)67-12-63-11(66-6-14(33,34)17(39,40)20(45,46)23(51,52)21(47,48)18(41,42)15(35,36)9(29)30)64-13(65-12)68-28(61,62)27(59,60)26(57,58)25(55,56)24(53,54)22(49,50)19(43,44)16(37,38)10(31)32/h2-5,9-10H,6H2,1H3.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine?
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine has a molecular weight of 1083.35 g/mol, XLogP of 12.75, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-4-(3-methylphenoxy)-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)-1,3,5-triazine is sourced from PubChem (CID 176747505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).