1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol

C20H19F7O2 — CID 10151117

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol (PubChem CID 10151117) has the molecular formula C20H19F7O2 and a molecular weight of 424.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
• PubChem CID: 10151117
• Molecular Formula: C20H19F7O2
• Molecular Weight: 424.36 g/mol
• Exact Mass: 424.13
• IUPAC Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(F)cc(F)c1F)C(F)(F)F
• InChI: InChI=1S/C20H19F7O2/c1-18(2,14-7-12(21)4-5-16(14)29-3)10-19(28,20(25,26)27)9-11-6-13(22)8-15(23)17(11)24/h4-8,28H,9-10H2,1-3H3
• InChIKey: JISLEEIOHVEOKP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.36
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol?

The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol (CID 10151117) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(F)cc(F)c1F)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol?

The InChIKey is JISLEEIOHVEOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F7O2/c1-18(2,14-7-12(21)4-5-16(14)29-3)10-19(28,20(25,26)27)9-11-6-13(22)8-15(23)17(11)24/h4-8,28H,9-10H2,1-3H3.

What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol?

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol has a molecular weight of 424.36 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol is sourced from PubChem (CID 10151117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).