1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate

C23H27F3O4 — CID 139613785

IUPAC1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate
SMILESCCCCCCCCC(OOC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H27F3O4/c1-2-3-4-5-6-7-8-21(23(24,25)26)29-30-22(28)19-11-9-17(10-12-19)18-13-15-20(27)16-14-18/h9-16,21,27H,2-8H2,1H3
InChIKeyHBZWHBMWDCTVAG-UHFFFAOYSA-N
MW424.46 g/mol
LogP6.83
Rot. Bonds11

About 1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate

1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate (PubChem CID 139613785) has the molecular formula C23H27F3O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate.

Molecular Properties

Compound Name1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate
PubChem CID139613785
Molecular FormulaC23H27F3O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate
SMILESCCCCCCCCC(OOC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H27F3O4/c1-2-3-4-5-6-7-8-21(23(24,25)26)29-30-22(28)19-11-9-17(10-12-19)18-13-15-20(27)16-14-18/h9-16,21,27H,2-8H2,1H3
InChIKeyHBZWHBMWDCTVAG-UHFFFAOYSA-N
XLogP6.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
2-fluorooctyl 4-hydroxybenzoate
CID 14401550
1-(4-methylbenzoyl)peroxyhexadecyl 4-methylbenzenecarboperoxoate
CID 173265367
2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
2-fluoroheptyl 4-hydroxybenzoate
CID 71341169
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
1-(4-ethylbenzoyl)peroxyoctyl 4-ethylbenzenecarboperoxoate
CID 173267169
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate?
The IUPAC name of 1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate (CID 139613785) is 1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate.
What is the SMILES notation for 1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate?
The canonical SMILES for 1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate is CCCCCCCCC(OOC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate?
The InChIKey is HBZWHBMWDCTVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O4/c1-2-3-4-5-6-7-8-21(23(24,25)26)29-30-22(28)19-11-9-17(10-12-19)18-13-15-20(27)16-14-18/h9-16,21,27H,2-8H2,1H3.
What are the key properties of 1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate?
1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate has a molecular weight of 424.46 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorodecan-2-yl 4-(4-hydroxyphenyl)benzenecarboperoxoate is sourced from PubChem (CID 139613785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).