(1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane

C15H27F3O2 — CID 129087822

IUPAC(1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane
SMILESCCC(C)(C)C(OO)C(C)(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C15H27F3O2/c1-5-13(2,3)12(20-19)14(4,15(16,17)18)11-9-7-6-8-10-11/h11-12,19H,5-10H2,1-4H3
InChIKeyRDULFBQKUOELHM-UHFFFAOYSA-N
MW296.37 g/mol
LogP5.43
Rot. Bonds5

About (1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane

(1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane (PubChem CID 129087822) has the molecular formula C15H27F3O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane
PubChem CID129087822
Molecular FormulaC15H27F3O2
Molecular Weight296.37 g/mol
Exact Mass296.20
IUPAC Name(1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane
SMILESCCC(C)(C)C(OO)C(C)(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C15H27F3O2/c1-5-13(2,3)12(20-19)14(4,15(16,17)18)11-9-7-6-8-10-11/h11-12,19H,5-10H2,1-4H3
InChIKeyRDULFBQKUOELHM-UHFFFAOYSA-N
XLogP5.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-1,1,3,3,3-pentafluoro-2-methylpropan-2-ol
CID 90817555
1,1-di(cyclododecyl)propylcyclododecane
CID 91064013
2-cyclohexylbutan-2-ol
CID 14023764
3-methylpentan-3-ylcycloundecane
CID 123467319
2-(1-hydroperoxypropylperoxy)propan-2-ylcyclohexane
CID 12509415
(1,1,1-trifluoro-2-methylbutan-2-yl)cyclopropane
CID 174327179
ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate
CID 12060177
3-cyclopentylpentan-3-ylcyclohexane
CID 91156849
ethane;2-methoxypropane;2-methylbutan-2-ylcyclohexane
CID 54153860
[3-(3-cyclohexyl-4,4,4-trifluoro-3-methylbut-1-en-2-yl)oxy-1,1,1-trifluoro-2-methylbut-3-en-2-yl]cyclohexane
CID 87940664
(2-chloro-1,1,1-trifluoropropan-2-yl)cyclohexane
CID 149058767
2-cycloheptyl-2-methoxypropan-1-ol
CID 105442303

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane?
The IUPAC name of (1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane (CID 129087822) is (1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane.
What is the SMILES notation for (1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane?
The canonical SMILES for (1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane is CCC(C)(C)C(OO)C(C)(C1CCCCC1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane?
The InChIKey is RDULFBQKUOELHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O2/c1-5-13(2,3)12(20-19)14(4,15(16,17)18)11-9-7-6-8-10-11/h11-12,19H,5-10H2,1-4H3.
What are the key properties of (1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane?
(1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane has a molecular weight of 296.37 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane is sourced from PubChem (CID 129087822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).