(2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane

C14H25F3O2 — CID 154711309

IUPAC(2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane
SMILESCC(C)(C)OOC(CC1CCCCC1)CC(F)(F)F
InChIInChI=1S/C14H25F3O2/c1-13(2,3)19-18-12(10-14(15,16)17)9-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3
InChIKeyWCMZTLBOKCEYCL-UHFFFAOYSA-N
MW282.35 g/mol
LogP5.02
Rot. Bonds5

About (2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane

(2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane (PubChem CID 154711309) has the molecular formula C14H25F3O2 and a molecular weight of 282.35 g/mol. Its IUPAC name is (2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane.

Molecular Properties

Compound Name(2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane
PubChem CID154711309
Molecular FormulaC14H25F3O2
Molecular Weight282.35 g/mol
Exact Mass282.18
IUPAC Name(2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane
SMILESCC(C)(C)OOC(CC1CCCCC1)CC(F)(F)F
InChIInChI=1S/C14H25F3O2/c1-13(2,3)19-18-12(10-14(15,16)17)9-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3
InChIKeyWCMZTLBOKCEYCL-UHFFFAOYSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.35
LogP ≤ 55.02
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane?
The IUPAC name of (2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane (CID 154711309) is (2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane.
What is the SMILES notation for (2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane?
The canonical SMILES for (2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane is CC(C)(C)OOC(CC1CCCCC1)CC(F)(F)F.
What is the InChIKey of (2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane?
The InChIKey is WCMZTLBOKCEYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2/c1-13(2,3)19-18-12(10-14(15,16)17)9-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3.
What are the key properties of (2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane?
(2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane has a molecular weight of 282.35 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylperoxy-4,4,4-trifluorobutyl)cyclohexane is sourced from PubChem (CID 154711309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).