[4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate

C21H23F3N2O5 — CID 58050915

IUPAC[4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OC2CCC(OOCc3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H23F3N2O5/c22-21(23,24)30-18-3-1-13(2-4-18)12-28-31-19-7-5-17(6-8-19)29-20(27)14-9-15(25)11-16(26)10-14/h1-4,9-11,17,19H,5-8,12,25-26H2
InChIKeyFCJHIZGKLDUVIF-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.37
Rot. Bonds7

About [4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate

[4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate (PubChem CID 58050915) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is [4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate
PubChem CID58050915
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name[4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OC2CCC(OOCc3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H23F3N2O5/c22-21(23,24)30-18-3-1-13(2-4-18)12-28-31-19-7-5-17(6-8-19)29-20(27)14-9-15(25)11-16(26)10-14/h1-4,9-11,17,19H,5-8,12,25-26H2
InChIKeyFCJHIZGKLDUVIF-UHFFFAOYSA-N
XLogP4.37
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 [4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate?
The IUPAC name of [4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate (CID 58050915) is [4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate.
What is the SMILES notation for [4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate?
The canonical SMILES for [4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OC2CCC(OOCc3ccc(OC(F)(F)F)cc3)CC2)c1.
What is the InChIKey of [4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate?
The InChIKey is FCJHIZGKLDUVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5/c22-21(23,24)30-18-3-1-13(2-4-18)12-28-31-19-7-5-17(6-8-19)29-20(27)14-9-15(25)11-16(26)10-14/h1-4,9-11,17,19H,5-8,12,25-26H2.
What are the key properties of [4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate?
[4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate has a molecular weight of 440.42 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate is sourced from PubChem (CID 58050915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).