1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate

C23H33F3O4 — CID 91738574

IUPAC1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C23H33F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-29-21(27)19-13-15-20(16-14-19)22(28)30-18-23(24,25)26/h13-16H,2-12,17-18H2,1H3
InChIKeyJUEDJRPJLSEVNL-UHFFFAOYSA-N
MW430.51 g/mol
LogP6.87
Rot. Bonds15

About 1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate

1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate (PubChem CID 91738574) has the molecular formula C23H33F3O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
PubChem CID91738574
Molecular FormulaC23H33F3O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C23H33F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-29-21(27)19-13-15-20(16-14-19)22(28)30-18-23(24,25)26/h13-16H,2-12,17-18H2,1H3
InChIKeyJUEDJRPJLSEVNL-UHFFFAOYSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 56.87
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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Related Compounds

1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91741597
1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91740717
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91743507
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
CID 91742160
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
tridecyl 4-tert-butylbenzoate
CID 91724016

Frequently Asked Questions

What is the IUPAC name of 1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate (CID 91738574) is 1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate?
The InChIKey is JUEDJRPJLSEVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-29-21(27)19-13-15-20(16-14-19)22(28)30-18-23(24,25)26/h13-16H,2-12,17-18H2,1H3.
What are the key properties of 1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate?
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate has a molecular weight of 430.51 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91738574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).