bis(2,2,2-trifluoro-1-phenylethyl) decanedioate

C26H28F6O4 — CID 91723514

IUPACbis(2,2,2-trifluoro-1-phenylethyl) decanedioate
SMILESO=C(CCCCCCCCC(=O)OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H28F6O4/c27-25(28,29)23(19-13-7-5-8-14-19)35-21(33)17-11-3-1-2-4-12-18-22(34)36-24(26(30,31)32)20-15-9-6-10-16-20/h5-10,13-16,23-24H,1-4,11-12,17-18H2
InChIKeyPIMLFEBSXKKYCL-UHFFFAOYSA-N
MW518.49 g/mol
LogP7.80
Rot. Bonds13

About bis(2,2,2-trifluoro-1-phenylethyl) decanedioate

bis(2,2,2-trifluoro-1-phenylethyl) decanedioate (PubChem CID 91723514) has the molecular formula C26H28F6O4 and a molecular weight of 518.49 g/mol. Its IUPAC name is bis(2,2,2-trifluoro-1-phenylethyl) decanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoro-1-phenylethyl) decanedioate
PubChem CID91723514
Molecular FormulaC26H28F6O4
Molecular Weight518.49 g/mol
Exact Mass518.19
IUPAC Namebis(2,2,2-trifluoro-1-phenylethyl) decanedioate
SMILESO=C(CCCCCCCCC(=O)OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H28F6O4/c27-25(28,29)23(19-13-7-5-8-14-19)35-21(33)17-11-3-1-2-4-12-18-22(34)36-24(26(30,31)32)20-15-9-6-10-16-20/h5-10,13-16,23-24H,1-4,11-12,17-18H2
InChIKeyPIMLFEBSXKKYCL-UHFFFAOYSA-N
XLogP7.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoro-1-phenylethyl) decanedioate?
The IUPAC name of bis(2,2,2-trifluoro-1-phenylethyl) decanedioate (CID 91723514) is bis(2,2,2-trifluoro-1-phenylethyl) decanedioate.
What is the SMILES notation for bis(2,2,2-trifluoro-1-phenylethyl) decanedioate?
The canonical SMILES for bis(2,2,2-trifluoro-1-phenylethyl) decanedioate is O=C(CCCCCCCCC(=O)OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoro-1-phenylethyl) decanedioate?
The InChIKey is PIMLFEBSXKKYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6O4/c27-25(28,29)23(19-13-7-5-8-14-19)35-21(33)17-11-3-1-2-4-12-18-22(34)36-24(26(30,31)32)20-15-9-6-10-16-20/h5-10,13-16,23-24H,1-4,11-12,17-18H2.
What are the key properties of bis(2,2,2-trifluoro-1-phenylethyl) decanedioate?
bis(2,2,2-trifluoro-1-phenylethyl) decanedioate has a molecular weight of 518.49 g/mol, XLogP of 7.80, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoro-1-phenylethyl) decanedioate is sourced from PubChem (CID 91723514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).