1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol

C20H25F13O2 — CID 58776670

About 1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol

1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol (PubChem CID 58776670) has the molecular formula C20H25F13O2 and a molecular weight of 544.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol
• PubChem CID: 58776670
• Molecular Formula: C20H25F13O2
• Molecular Weight: 544.39 g/mol
• Exact Mass: 544.16
• IUPAC Name: 1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol
• SMILES: CC1C2CC(C1C)C(F)(CC(OC(C)(C)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2
• InChI: InChI=1S/C20H25F13O2/c1-9-10(2)12-5-11(9)6-14(12,21)8-16(19(28,29)30,20(31,32)33)35-13(3,4)7-15(34,17(22,23)24)18(25,26)27/h9-12,34H,5-8H2,1-4H3
• InChIKey: QQSCJCCELCAILM-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol?

The IUPAC name of 1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol (CID 58776670) is 1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol is CC1C2CC(C1C)C(F)(CC(OC(C)(C)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)C2.

What is the InChIKey of 1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol?

The InChIKey is QQSCJCCELCAILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F13O2/c1-9-10(2)12-5-11(9)6-14(12,21)8-16(19(28,29)30,20(31,32)33)35-13(3,4)7-15(34,17(22,23)24)18(25,26)27/h9-12,34H,5-8H2,1-4H3.

What are the key properties of 1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol?

1,1,1-trifluoro-4-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 544.39 g/mol, XLogP of 7.30, 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-[1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxy-4-methyl-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 58776670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).