1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol

C25H28F3NO3 — CID 162577476

About 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol (PubChem CID 162577476) has the molecular formula C25H28F3NO3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol
• PubChem CID: 162577476
• Molecular Formula: C25H28F3NO3
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.20
• IUPAC Name: 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol
• SMILES: COCC1=CC=CC(C)(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)C1
• InChI: InChI=1S/C25H28F3NO3/c1-24(13-7-8-19(15-24)17-31-2)18-29(16-23(30)25(26,27)28)20-9-6-12-22(14-20)32-21-10-4-3-5-11-21/h3-14,23,30H,15-18H2,1-2H3
• InChIKey: LNGPIOMFNFMVIA-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol (CID 162577476) is 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol is COCC1=CC=CC(C)(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)C1.

What is the InChIKey of 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol?

The InChIKey is LNGPIOMFNFMVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO3/c1-24(13-7-8-19(15-24)17-31-2)18-29(16-23(30)25(26,27)28)20-9-6-12-22(14-20)32-21-10-4-3-5-11-21/h3-14,23,30H,15-18H2,1-2H3.

What are the key properties of 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol?

1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol has a molecular weight of 447.50 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[N-[[5-(methoxymethyl)-1-methylcyclohexa-2,4-dien-1-yl]methyl]-3-phenoxyanilino]propan-2-ol is sourced from PubChem (CID 162577476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).