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

C21H22BrF5O2 — CID 58959931

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

2-[(5-bromo-2-fluoro-3-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 58959931) has the molecular formula C21H22BrF5O2 and a molecular weight of 481.30 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluoro-3-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: 2-[(5-bromo-2-fluoro-3-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
• PubChem CID: 58959931
• Molecular Formula: C21H22BrF5O2
• Molecular Weight: 481.30 g/mol
• Exact Mass: 480.07
• IUPAC Name: 2-[(5-bromo-2-fluoro-3-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(Br)cc(C)c1F)C(F)(F)F
• InChI: InChI=1S/C21H22BrF5O2/c1-12-7-14(22)8-13(18(12)24)10-20(28,21(25,26)27)11-19(2,3)16-9-15(23)5-6-17(16)29-4/h5-9,28H,10-11H2,1-4H3
• InChIKey: VRBJNUZSVYFBQA-UHFFFAOYSA-N
• XLogP: 6.25
• 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	481.30
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[(5-bromo-2-fluoro-3-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 58959931) is 2-[(5-bromo-2-fluoro-3-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

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

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

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

The InChIKey is VRBJNUZSVYFBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF5O2/c1-12-7-14(22)8-13(18(12)24)10-20(28,21(25,26)27)11-19(2,3)16-9-15(23)5-6-17(16)29-4/h5-9,28H,10-11H2,1-4H3.

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

2-[(5-bromo-2-fluoro-3-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 481.30 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-2-fluoro-3-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 58959931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).