2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate

C20H28F10O4 — CID 58205818

About 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate

2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate (PubChem CID 58205818) has the molecular formula C20H28F10O4 and a molecular weight of 522.42 g/mol. Its IUPAC name is 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate.

Molecular Properties

• Compound Name: 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate
• PubChem CID: 58205818
• Molecular Formula: C20H28F10O4
• Molecular Weight: 522.42 g/mol
• Exact Mass: 522.18
• IUPAC Name: 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate
• SMILES: CCC(C)(F)C(=O)OC(C)(C)C1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
• InChI: InChI=1S/C20H28F10O4/c1-6-15(4,21)13(31)34-14(2,3)10-7-11(16(5,32)18(22,23)24)9-12(8-10)17(33,19(25,26)27)20(28,29)30/h10-12,32-33H,6-9H2,1-5H3
• InChIKey: MIVXFQBXJWAIDB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.42
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate?

The IUPAC name of 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate (CID 58205818) is 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate.

What is the SMILES notation for 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate?

The canonical SMILES for 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC(C)(C)C1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.

What is the InChIKey of 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate?

The InChIKey is MIVXFQBXJWAIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F10O4/c1-6-15(4,21)13(31)34-14(2,3)10-7-11(16(5,32)18(22,23)24)9-12(8-10)17(33,19(25,26)27)20(28,29)30/h10-12,32-33H,6-9H2,1-5H3.

What are the key properties of 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate?

2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate has a molecular weight of 522.42 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58205818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).