1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol

C17H27F7O4 — CID 129087834

IUPAC1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
SMILESCCC(C)(F)C(OO)C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C17H27F7O4/c1-5-13(2,18)12(28-27)9-6-10(14(3,25)16(19,20)21)8-11(7-9)15(4,26)17(22,23)24/h9-12,25-27H,5-8H2,1-4H3
InChIKeyIFIRHLKFPQXHRM-UHFFFAOYSA-N
MW428.39 g/mol
LogP4.64
Rot. Bonds6

About 1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol

1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol (PubChem CID 129087834) has the molecular formula C17H27F7O4 and a molecular weight of 428.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
PubChem CID129087834
Molecular FormulaC17H27F7O4
Molecular Weight428.39 g/mol
Exact Mass428.18
IUPAC Name1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
SMILESCCC(C)(F)C(OO)C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C17H27F7O4/c1-5-13(2,18)12(28-27)9-6-10(14(3,25)16(19,20)21)8-11(7-9)15(4,26)17(22,23)24/h9-12,25-27H,5-8H2,1-4H3
InChIKeyIFIRHLKFPQXHRM-UHFFFAOYSA-N
XLogP4.64
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol (CID 129087834) is 1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol is CCC(C)(F)C(OO)C1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.
What is the InChIKey of 1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol?
The InChIKey is IFIRHLKFPQXHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F7O4/c1-5-13(2,18)12(28-27)9-6-10(14(3,25)16(19,20)21)8-11(7-9)15(4,26)17(22,23)24/h9-12,25-27H,5-8H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol?
1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol has a molecular weight of 428.39 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol is sourced from PubChem (CID 129087834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).