1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol

C19H16F9NO2 — CID 24888195

About 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol

1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol (PubChem CID 24888195) has the molecular formula C19H16F9NO2 and a molecular weight of 461.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
• PubChem CID: 24888195
• Molecular Formula: C19H16F9NO2
• Molecular Weight: 461.32 g/mol
• Exact Mass: 461.10
• IUPAC Name: 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
• SMILES: COc1cc(N(Cc2cccc(C(F)(F)F)c2)CC(O)C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H16F9NO2/c1-31-15-7-13(18(23,24)25)6-14(8-15)29(10-16(30)19(26,27)28)9-11-3-2-4-12(5-11)17(20,21)22/h2-8,16,30H,9-10H2,1H3
• InChIKey: WZYGSQVCSZAEMN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.32
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol (CID 24888195) is 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol is COc1cc(N(Cc2cccc(C(F)(F)F)c2)CC(O)C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?

The InChIKey is WZYGSQVCSZAEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F9NO2/c1-31-15-7-13(18(23,24)25)6-14(8-15)29(10-16(30)19(26,27)28)9-11-3-2-4-12(5-11)17(20,21)22/h2-8,16,30H,9-10H2,1H3.

What are the key properties of 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?

1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 461.32 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 24888195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).