ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol

C24H23F6NO3 — CID 91375218

About ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol

ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol (PubChem CID 91375218) has the molecular formula C24H23F6NO3 and a molecular weight of 487.44 g/mol. Its IUPAC name is ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol.

Molecular Properties

• Compound Name: ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol
• PubChem CID: 91375218
• Molecular Formula: C24H23F6NO3
• Molecular Weight: 487.44 g/mol
• Exact Mass: 487.16
• IUPAC Name: ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol
• SMILES: CC.O[C@H](CN(Oc1cccc(C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
• InChI: InChI=1S/C22H17F6NO3.C2H6/c23-21(24,25)15-6-4-11-19(12-15)32-29(14-20(30)22(26,27)28)16-7-5-10-18(13-16)31-17-8-2-1-3-9-17;1-2/h1-13,20,30H,14H2;1-2H3/t20-;/m1./s1
• InChIKey: NMMHJZMKNGNKTP-VEIFNGETSA-N
• XLogP: 7.25
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol?

The IUPAC name of ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol (CID 91375218) is ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol.

What is the SMILES notation for ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol?

The canonical SMILES for ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol is CC.O[C@H](CN(Oc1cccc(C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F.

What is the InChIKey of ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol?

The InChIKey is NMMHJZMKNGNKTP-VEIFNGETSA-N. The full InChI is InChI=1S/C22H17F6NO3.C2H6/c23-21(24,25)15-6-4-11-19(12-15)32-29(14-20(30)22(26,27)28)16-7-5-10-18(13-16)31-17-8-2-1-3-9-17;1-2/h1-13,20,30H,14H2;1-2H3/t20-;/m1./s1.

What are the key properties of ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol?

ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol has a molecular weight of 487.44 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2R)-1,1,1-trifluoro-3-(3-phenoxy-N-[3-(trifluoromethyl)phenoxy]anilino)propan-2-ol is sourced from PubChem (CID 91375218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).