N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid

C48H50Cl2F6N8O5 — CID 158237760

About N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid

N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid (PubChem CID 158237760) has the molecular formula C48H50Cl2F6N8O5 and a molecular weight of 1003.87 g/mol. Its IUPAC name is N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid
• PubChem CID: 158237760
• Molecular Formula: C48H50Cl2F6N8O5
• Molecular Weight: 1003.87 g/mol
• Exact Mass: 1002.32
• IUPAC Name: N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid
• SMILES: CC(C)(C(=O)O)C(F)(F)F.CCN(Cc1ccc(Cl)c(-c2nc(OC)nc(-c3ccccc3)n2)c1)C(=O)C(C)(C)C(F)(F)F.CCNCc1ccc(Cl)c(-c2nc(OC)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C24H24ClF3N4O2.C19H19ClN4O.C5H7F3O2/c1-5-32(21(33)23(2,3)24(26,27)28)14-15-11-12-18(25)17(13-15)20-29-19(30-22(31-20)34-4)16-9-7-6-8-10-16;1-3-21-12-13-9-10-16(20)15(11-13)18-22-17(23-19(24-18)25-2)14-7-5-4-6-8-14;1-4(2,3(9)10)5(6,7)8/h6-13H,5,14H2,1-4H3;4-11,21H,3,12H2,1-2H3;1-2H3,(H,9,10)
• InChIKey: GFEGETOGDBYMCN-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 165.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.87
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid?

The IUPAC name of N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid (CID 158237760) is N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid.

What is the SMILES notation for N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid?

The canonical SMILES for N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid is CC(C)(C(=O)O)C(F)(F)F.CCN(Cc1ccc(Cl)c(-c2nc(OC)nc(-c3ccccc3)n2)c1)C(=O)C(C)(C)C(F)(F)F.CCNCc1ccc(Cl)c(-c2nc(OC)nc(-c3ccccc3)n2)c1.

What is the InChIKey of N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid?

The InChIKey is GFEGETOGDBYMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O2.C19H19ClN4O.C5H7F3O2/c1-5-32(21(33)23(2,3)24(26,27)28)14-15-11-12-18(25)17(13-15)20-29-19(30-22(31-20)34-4)16-9-7-6-8-10-16;1-3-21-12-13-9-10-16(20)15(11-13)18-22-17(23-19(24-18)25-2)14-7-5-4-6-8-14;1-4(2,3(9)10)5(6,7)8/h6-13H,5,14H2,1-4H3;4-11,21H,3,12H2,1-2H3;1-2H3,(H,9,10).

What are the key properties of N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid?

N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid has a molecular weight of 1003.87 g/mol, XLogP of 11.44, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]ethanamine;N-[[4-chloro-3-(4-methoxy-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-N-ethyl-3,3,3-trifluoro-2,2-dimethylpropanamide;3,3,3-trifluoro-2,2-dimethylpropanoic acid is sourced from PubChem (CID 158237760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).