2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate

C34H41F3O2 — CID 122594484

IUPAC2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate
SMILESCCC(CC(CC(C)(C)C(=O)OCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H41F3O2/c1-7-25(26-18-20-27(21-19-26)31(2,3)4)22-33(28-14-10-8-11-15-28,29-16-12-9-13-17-29)23-32(5,6)30(38)39-24-34(35,36)37/h8-21,25H,7,22-24H2,1-6H3
InChIKeyIJKVNWQKKKWEHX-UHFFFAOYSA-N
MW538.69 g/mol
LogP9.38
Rot. Bonds10

About 2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate

2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate (PubChem CID 122594484) has the molecular formula C34H41F3O2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate
PubChem CID122594484
Molecular FormulaC34H41F3O2
Molecular Weight538.69 g/mol
Exact Mass538.31
IUPAC Name2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate
SMILESCCC(CC(CC(C)(C)C(=O)OCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H41F3O2/c1-7-25(26-18-20-27(21-19-26)31(2,3)4)22-33(28-14-10-8-11-15-28,29-16-12-9-13-17-29)23-32(5,6)30(38)39-24-34(35,36)37/h8-21,25H,7,22-24H2,1-6H3
InChIKeyIJKVNWQKKKWEHX-UHFFFAOYSA-N
XLogP9.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate?
The IUPAC name of 2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate (CID 122594484) is 2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate is CCC(CC(CC(C)(C)C(=O)OCC(F)(F)F)(c1ccccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate?
The InChIKey is IJKVNWQKKKWEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3O2/c1-7-25(26-18-20-27(21-19-26)31(2,3)4)22-33(28-14-10-8-11-15-28,29-16-12-9-13-17-29)23-32(5,6)30(38)39-24-34(35,36)37/h8-21,25H,7,22-24H2,1-6H3.
What are the key properties of 2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate?
2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate has a molecular weight of 538.69 g/mol, XLogP of 9.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-(4-tert-butylphenyl)-2,2-dimethyl-4,4-diphenyloctanoate is sourced from PubChem (CID 122594484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).