2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H24F12O2 — CID 21020791

IUPAC2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(C)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C20H24F12O2/c1-3-10(2)34-16(19(27,28)29,20(30,31)32)14-7-11-4-12(8-14)6-13(5-11,9-14)15(33,17(21,22)23)18(24,25)26/h10-12,33H,3-9H2,1-2H3
InChIKeyQQMBQVYSHXSKOR-UHFFFAOYSA-N
MW524.39 g/mol
LogP7.11
Rot. Bonds5

About 2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 21020791) has the molecular formula C20H24F12O2 and a molecular weight of 524.39 g/mol. Its IUPAC name is 2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID21020791
Molecular FormulaC20H24F12O2
Molecular Weight524.39 g/mol
Exact Mass524.16
IUPAC Name2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC(C)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C1)C2
InChIInChI=1S/C20H24F12O2/c1-3-10(2)34-16(19(27,28)29,20(30,31)32)14-7-11-4-12(8-14)6-13(5-11,9-14)15(33,17(21,22)23)18(24,25)26/h10-12,33H,3-9H2,1-2H3
InChIKeyQQMBQVYSHXSKOR-UHFFFAOYSA-N
XLogP7.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.39
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 21020791) is 2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC(C)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C1)C2.
What is the InChIKey of 2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is QQMBQVYSHXSKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F12O2/c1-3-10(2)34-16(19(27,28)29,20(30,31)32)14-7-11-4-12(8-14)6-13(5-11,9-14)15(33,17(21,22)23)18(24,25)26/h10-12,33H,3-9H2,1-2H3.
What are the key properties of 2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 524.39 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 21020791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).