3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol

C26H21F10NO3 — CID 10145009

About 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10145009) has the molecular formula C26H21F10NO3 and a molecular weight of 585.44 g/mol. Its IUPAC name is 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 10145009
• Molecular Formula: C26H21F10NO3
• Molecular Weight: 585.44 g/mol
• Exact Mass: 585.14
• IUPAC Name: 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol
• SMILES: CCc1cccc(Oc2cccc(N(CC(O)C(F)(F)F)Oc3cccc(C(F)(F)C(F)(F)C(F)(F)F)c3)c2)c1
• InChI: InChI=1S/C26H21F10NO3/c1-2-16-6-3-9-19(12-16)39-20-10-5-8-18(14-20)37(15-22(38)24(29,30)31)40-21-11-4-7-17(13-21)23(27,28)25(32,33)26(34,35)36/h3-14,22,38H,2,15H2,1H3
• InChIKey: MCWNADYJNDQYDS-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.44
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol (CID 10145009) is 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol is CCc1cccc(Oc2cccc(N(CC(O)C(F)(F)F)Oc3cccc(C(F)(F)C(F)(F)C(F)(F)F)c3)c2)c1.

What is the InChIKey of 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is MCWNADYJNDQYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F10NO3/c1-2-16-6-3-9-19(12-16)39-20-10-5-8-18(14-20)37(15-22(38)24(29,30)31)40-21-11-4-7-17(13-21)23(27,28)25(32,33)26(34,35)36/h3-14,22,38H,2,15H2,1H3.

What are the key properties of 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol?

3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 585.44 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-ethylphenoxy)-N-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenoxy]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10145009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).