1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene

C14H18ClF3O2 — CID 154711758

IUPAC1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene
SMILESCC(C)(C)OOC(Cc1ccc(Cl)cc1)CC(F)(F)F
InChIInChI=1S/C14H18ClF3O2/c1-13(2,3)20-19-12(9-14(16,17)18)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3
InChIKeyJJDWQBPRIGCTOY-UHFFFAOYSA-N
MW310.74 g/mol
LogP4.95
Rot. Bonds5

About 1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene

1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene (PubChem CID 154711758) has the molecular formula C14H18ClF3O2 and a molecular weight of 310.74 g/mol. Its IUPAC name is 1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene
PubChem CID154711758
Molecular FormulaC14H18ClF3O2
Molecular Weight310.74 g/mol
Exact Mass310.09
IUPAC Name1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene
SMILESCC(C)(C)OOC(Cc1ccc(Cl)cc1)CC(F)(F)F
InChIInChI=1S/C14H18ClF3O2/c1-13(2,3)20-19-12(9-14(16,17)18)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3
InChIKeyJJDWQBPRIGCTOY-UHFFFAOYSA-N
XLogP4.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 54.95
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 1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene?
The IUPAC name of 1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene (CID 154711758) is 1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene.
What is the SMILES notation for 1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene?
The canonical SMILES for 1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene is CC(C)(C)OOC(Cc1ccc(Cl)cc1)CC(F)(F)F.
What is the InChIKey of 1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene?
The InChIKey is JJDWQBPRIGCTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3O2/c1-13(2,3)20-19-12(9-14(16,17)18)8-10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene?
1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene has a molecular weight of 310.74 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene is sourced from PubChem (CID 154711758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).