N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine

C32H25F8NO3 — CID 89266058

About N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine

N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine (PubChem CID 89266058) has the molecular formula C32H25F8NO3 and a molecular weight of 623.54 g/mol. Its IUPAC name is N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine
• PubChem CID: 89266058
• Molecular Formula: C32H25F8NO3
• Molecular Weight: 623.54 g/mol
• Exact Mass: 623.17
• IUPAC Name: N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine
• SMILES: FC(F)(F)Cc1cccc(C(CNCc2cccc3c2OC(F)(F)O3)(Cc2ccccc2)c2cccc(OC(F)(F)F)c2)c1
• InChI: InChI=1S/C32H25F8NO3/c33-30(34,35)18-22-9-4-11-24(15-22)29(17-21-7-2-1-3-8-21,25-12-6-13-26(16-25)42-31(36,37)38)20-41-19-23-10-5-14-27-28(23)44-32(39,40)43-27/h1-16,41H,17-20H2
• InChIKey: RILULJRCOSSBHQ-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.54
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine?

The IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine (CID 89266058) is N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine.

What is the SMILES notation for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine?

The canonical SMILES for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine is FC(F)(F)Cc1cccc(C(CNCc2cccc3c2OC(F)(F)O3)(Cc2ccccc2)c2cccc(OC(F)(F)F)c2)c1.

What is the InChIKey of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine?

The InChIKey is RILULJRCOSSBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F8NO3/c33-30(34,35)18-22-9-4-11-24(15-22)29(17-21-7-2-1-3-8-21,25-12-6-13-26(16-25)42-31(36,37)38)20-41-19-23-10-5-14-27-28(23)44-32(39,40)43-27/h1-16,41H,17-20H2.

What are the key properties of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine?

N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine has a molecular weight of 623.54 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2-[3-(2,2,2-trifluoroethyl)phenyl]-2-[3-(trifluoromethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 89266058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).