3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C25H23F6NO2 — CID 89311478

About 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 89311478) has the molecular formula C25H23F6NO2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 89311478
• Molecular Formula: C25H23F6NO2
• Molecular Weight: 483.45 g/mol
• Exact Mass: 483.16
• IUPAC Name: 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CN(Cc1cccc(OCC(F)(F)F)c1)c1cccc(Cc2ccccc2)c1)C(F)(F)F
• InChI: InChI=1S/C25H23F6NO2/c26-24(27,28)17-34-22-11-5-9-20(14-22)15-32(16-23(33)25(29,30)31)21-10-4-8-19(13-21)12-18-6-2-1-3-7-18/h1-11,13-14,23,33H,12,15-17H2
• InChIKey: NVHGENMNAKMFCU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.45
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 89311478) is 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is OC(CN(Cc1cccc(OCC(F)(F)F)c1)c1cccc(Cc2ccccc2)c1)C(F)(F)F.

What is the InChIKey of 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is NVHGENMNAKMFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6NO2/c26-24(27,28)17-34-22-11-5-9-20(14-22)15-32(16-23(33)25(29,30)31)21-10-4-8-19(13-21)12-18-6-2-1-3-7-18/h1-11,13-14,23,33H,12,15-17H2.

What are the key properties of 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?

3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 483.45 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 89311478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).