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

C20H20Cl2F4O2 — CID 10238296

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

2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 10238296) has the molecular formula C20H20Cl2F4O2 and a molecular weight of 439.28 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
• PubChem CID: 10238296
• Molecular Formula: C20H20Cl2F4O2
• Molecular Weight: 439.28 g/mol
• Exact Mass: 438.08
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(Cl)c(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C20H20Cl2F4O2/c1-18(2,14-9-13(23)5-7-17(14)28-3)11-19(27,20(24,25)26)10-12-4-6-15(21)16(22)8-12/h4-9,27H,10-11H2,1-3H3
• InChIKey: CQVACCCGKNHBCQ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.28
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 10238296) is 2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(Cl)c(Cl)c1)C(F)(F)F.

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

The InChIKey is CQVACCCGKNHBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F4O2/c1-18(2,14-9-13(23)5-7-17(14)28-3)11-19(27,20(24,25)26)10-12-4-6-15(21)16(22)8-12/h4-9,27H,10-11H2,1-3H3.

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

2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 439.28 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10238296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).