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

C22H20F10O2 — CID 150789384

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

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol (PubChem CID 150789384) has the molecular formula C22H20F10O2 and a molecular weight of 506.38 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol
• PubChem CID: 150789384
• Molecular Formula: C22H20F10O2
• Molecular Weight: 506.38 g/mol
• Exact Mass: 506.13
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol
• SMILES: COc1ccc(F)cc1C(C)C(C)C(O)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C22H20F10O2/c1-11(17-9-16(23)4-5-18(17)34-3)12(2)19(33,22(30,31)32)10-13-6-14(20(24,25)26)8-15(7-13)21(27,28)29/h4-9,11-12,33H,10H2,1-3H3
• InChIKey: KDNHFQUBXPZKGI-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.38
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol (CID 150789384) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol.

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

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol is COc1ccc(F)cc1C(C)C(C)C(O)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F.

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

The InChIKey is KDNHFQUBXPZKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F10O2/c1-11(17-9-16(23)4-5-18(17)34-3)12(2)19(33,22(30,31)32)10-13-6-14(20(24,25)26)8-15(7-13)21(27,28)29/h4-9,11-12,33H,10H2,1-3H3.

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

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol has a molecular weight of 506.38 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-3-methylpentan-2-ol is sourced from PubChem (CID 150789384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).