3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide

C19H16F10N4O4 — CID 162600363

IUPAC3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide
SMILESCN(C(=O)CCc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C19H16F10N4O4/c1-33(10-2-4-11(5-3-10)37-19(28,29)14(20)21)13(34)7-6-12-30-15(35-8-17(22,23)24)32-16(31-12)36-9-18(25,26)27/h2-5,14H,6-9H2,1H3
InChIKeyWHOBGEKIBLLPQJ-UHFFFAOYSA-N
MW554.34 g/mol
LogP4.59
Rot. Bonds11

About 3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide

3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide (PubChem CID 162600363) has the molecular formula C19H16F10N4O4 and a molecular weight of 554.34 g/mol. Its IUPAC name is 3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide
PubChem CID162600363
Molecular FormulaC19H16F10N4O4
Molecular Weight554.34 g/mol
Exact Mass554.10
IUPAC Name3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide
SMILESCN(C(=O)CCc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C19H16F10N4O4/c1-33(10-2-4-11(5-3-10)37-19(28,29)14(20)21)13(34)7-6-12-30-15(35-8-17(22,23)24)32-16(31-12)36-9-18(25,26)27/h2-5,14H,6-9H2,1H3
InChIKeyWHOBGEKIBLLPQJ-UHFFFAOYSA-N
XLogP4.59
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide?
The IUPAC name of 3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide (CID 162600363) is 3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide.
What is the SMILES notation for 3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide?
The canonical SMILES for 3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide is CN(C(=O)CCc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1)c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of 3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide?
The InChIKey is WHOBGEKIBLLPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F10N4O4/c1-33(10-2-4-11(5-3-10)37-19(28,29)14(20)21)13(34)7-6-12-30-15(35-8-17(22,23)24)32-16(31-12)36-9-18(25,26)27/h2-5,14H,6-9H2,1H3.
What are the key properties of 3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide?
3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide has a molecular weight of 554.34 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-N-methyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propanamide is sourced from PubChem (CID 162600363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).