1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone

C14H17F9O3 — CID 58330626

IUPAC1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone
SMILESCC(=O)C1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H17F9O3/c1-6(24)7-3-8(10(2,25)12(15,16)17)5-9(4-7)11(26,13(18,19)20)14(21,22)23/h7-9,25-26H,3-5H2,1-2H3
InChIKeyGIUJULAJCVROBG-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.78
Rot. Bonds3

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

1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone (PubChem CID 58330626) has the molecular formula C14H17F9O3 and a molecular weight of 404.27 g/mol. Its IUPAC name is 1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone
PubChem CID58330626
Molecular FormulaC14H17F9O3
Molecular Weight404.27 g/mol
Exact Mass404.10
IUPAC Name1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone
SMILESCC(=O)C1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H17F9O3/c1-6(24)7-3-8(10(2,25)12(15,16)17)5-9(4-7)11(26,13(18,19)20)14(21,22)23/h7-9,25-26H,3-5H2,1-2H3
InChIKeyGIUJULAJCVROBG-UHFFFAOYSA-N
XLogP3.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone?
The IUPAC name of 1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone (CID 58330626) is 1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone?
The canonical SMILES for 1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone is CC(=O)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 1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone?
The InChIKey is GIUJULAJCVROBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F9O3/c1-6(24)7-3-8(10(2,25)12(15,16)17)5-9(4-7)11(26,13(18,19)20)14(21,22)23/h7-9,25-26H,3-5H2,1-2H3.
What are the key properties of 1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone?
1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone has a molecular weight of 404.27 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]ethanone is sourced from PubChem (CID 58330626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).