1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol

C23H28F4O3 — CID 142813262

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol (PubChem CID 142813262) has the molecular formula C23H28F4O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol
• PubChem CID: 142813262
• Molecular Formula: C23H28F4O3
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.20
• IUPAC Name: 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol
• SMILES: CCC(C)(CC(O)(Cc1ccccc1COC)C(F)(F)F)c1cc(F)ccc1OC
• InChI: InChI=1S/C23H28F4O3/c1-5-21(2,19-12-18(24)10-11-20(19)30-4)15-22(28,23(25,26)27)13-16-8-6-7-9-17(16)14-29-3/h6-12,28H,5,13-15H2,1-4H3
• InChIKey: DCSRPLIRPOLPMG-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol?

The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol (CID 142813262) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol is CCC(C)(CC(O)(Cc1ccccc1COC)C(F)(F)F)c1cc(F)ccc1OC.

What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol?

The InChIKey is DCSRPLIRPOLPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4O3/c1-5-21(2,19-12-18(24)10-11-20(19)30-4)15-22(28,23(25,26)27)13-16-8-6-7-9-17(16)14-29-3/h6-12,28H,5,13-15H2,1-4H3.

What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol?

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol has a molecular weight of 428.47 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]-4-methylhexan-2-ol is sourced from PubChem (CID 142813262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).