4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol

C28H25F8NO2 — CID 156510825

About 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol

4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol (PubChem CID 156510825) has the molecular formula C28H25F8NO2 and a molecular weight of 559.50 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol.

Molecular Properties

• Compound Name: 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol
• PubChem CID: 156510825
• Molecular Formula: C28H25F8NO2
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.18
• IUPAC Name: 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol
• SMILES: [H]/N=C(/Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC)CC(O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H25F8NO2/c1-14(2)22-12-23(26(39-3)13-24(22)30)21-5-4-17(27(31,32)33)6-15(21)9-20(37)11-25(38)16-7-18(28(34,35)36)10-19(29)8-16/h4-8,10,12-14,25,37-38H,9,11H2,1-3H3/b37-20-
• InChIKey: HKMRTROXTBHOPU-CLHYIUPASA-N
• XLogP: 8.49
• TPSA: 53.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol?

The IUPAC name of 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol (CID 156510825) is 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol.

What is the SMILES notation for 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol?

The canonical SMILES for 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol is [H]/N=C(/Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC)CC(O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol?

The InChIKey is HKMRTROXTBHOPU-CLHYIUPASA-N. The full InChI is InChI=1S/C28H25F8NO2/c1-14(2)22-12-23(26(39-3)13-24(22)30)21-5-4-17(27(31,32)33)6-15(21)9-20(37)11-25(38)16-7-18(28(34,35)36)10-19(29)8-16/h4-8,10,12-14,25,37-38H,9,11H2,1-3H3/b37-20-.

What are the key properties of 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol?

4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol has a molecular weight of 559.50 g/mol, XLogP of 8.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol is sourced from PubChem (CID 156510825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).