1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate

C36H43F3O5 — CID 19918864

IUPAC1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)c1
InChIInChI=1S/C36H43F3O5/c1-3-5-7-9-10-15-25-42-44-35(41)30-23-24-31(27-16-12-11-13-17-27)32(26-30)28-19-21-29(22-20-28)34(40)43-33(36(37,38)39)18-14-8-6-4-2/h11-13,16-17,19-24,26,33H,3-10,14-15,18,25H2,1-2H3
InChIKeyWDJWIIVAWRRUHX-UHFFFAOYSA-N
MW612.73 g/mol
LogP10.53
Rot. Bonds18

About 1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate

1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate (PubChem CID 19918864) has the molecular formula C36H43F3O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
PubChem CID19918864
Molecular FormulaC36H43F3O5
Molecular Weight612.73 g/mol
Exact Mass612.31
IUPAC Name1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)c1
InChIInChI=1S/C36H43F3O5/c1-3-5-7-9-10-15-25-42-44-35(41)30-23-24-31(27-16-12-11-13-17-27)32(26-30)28-19-21-29(22-20-28)34(40)43-33(36(37,38)39)18-14-8-6-4-2/h11-13,16-17,19-24,26,33H,3-10,14-15,18,25H2,1-2H3
InChIKeyWDJWIIVAWRRUHX-UHFFFAOYSA-N
XLogP10.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 22854882
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 169018231
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 154297273
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
CID 54473439
decyl 2-fluoro-3-hydroxy-4-phenyl-6-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 54215765
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate (CID 19918864) is 1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate is CCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)c1.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate?
The InChIKey is WDJWIIVAWRRUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O5/c1-3-5-7-9-10-15-25-42-44-35(41)30-23-24-31(27-16-12-11-13-17-27)32(26-30)28-19-21-29(22-20-28)34(40)43-33(36(37,38)39)18-14-8-6-4-2/h11-13,16-17,19-24,26,33H,3-10,14-15,18,25H2,1-2H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate?
1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate has a molecular weight of 612.73 g/mol, XLogP of 10.53, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate is sourced from PubChem (CID 19918864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).