4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline

C28H27F6NO2 — CID 162009998

About 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline

4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline (PubChem CID 162009998) has the molecular formula C28H27F6NO2 and a molecular weight of 523.52 g/mol. Its IUPAC name is 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline.

Molecular Properties

• Compound Name: 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline
• PubChem CID: 162009998
• Molecular Formula: C28H27F6NO2
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.19
• IUPAC Name: 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline
• SMILES: CCOc1ccc(-c2ccc(C3CCC(COc4ccc(NC)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C28H27F6NO2/c1-3-36-21-12-10-19(25(31)27(21)33)18-9-8-17(23(29)24(18)30)16-6-4-15(5-7-16)14-37-22-13-11-20(35-2)26(32)28(22)34/h8-13,15-16,35H,3-7,14H2,1-2H3
• InChIKey: YTIOVKSNHKVMRK-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline?

The IUPAC name of 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline (CID 162009998) is 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline.

What is the SMILES notation for 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline?

The canonical SMILES for 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline is CCOc1ccc(-c2ccc(C3CCC(COc4ccc(NC)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline?

The InChIKey is YTIOVKSNHKVMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6NO2/c1-3-36-21-12-10-19(25(31)27(21)33)18-9-8-17(23(29)24(18)30)16-6-4-15(5-7-16)14-37-22-13-11-20(35-2)26(32)28(22)34/h8-13,15-16,35H,3-7,14H2,1-2H3.

What are the key properties of 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline?

4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline has a molecular weight of 523.52 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline is sourced from PubChem (CID 162009998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).