icosyl 2,2,2-trifluoroacetate

C22H41F3O2 — CID 14574254

IUPACicosyl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C22H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21(26)22(23,24)25/h2-20H2,1H3
InChIKeyJELHWUPDJFSSDO-UHFFFAOYSA-N
MW394.56 g/mol
LogP8.13
Rot. Bonds19

About icosyl 2,2,2-trifluoroacetate

icosyl 2,2,2-trifluoroacetate (PubChem CID 14574254) has the molecular formula C22H41F3O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is icosyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameicosyl 2,2,2-trifluoroacetate
PubChem CID14574254
Molecular FormulaC22H41F3O2
Molecular Weight394.56 g/mol
Exact Mass394.31
IUPAC Nameicosyl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C22H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21(26)22(23,24)25/h2-20H2,1H3
InChIKeyJELHWUPDJFSSDO-UHFFFAOYSA-N
XLogP8.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 icosyl 2,2,2-trifluoroacetate?
The IUPAC name of icosyl 2,2,2-trifluoroacetate (CID 14574254) is icosyl 2,2,2-trifluoroacetate.
What is the SMILES notation for icosyl 2,2,2-trifluoroacetate?
The canonical SMILES for icosyl 2,2,2-trifluoroacetate is CCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F.
What is the InChIKey of icosyl 2,2,2-trifluoroacetate?
The InChIKey is JELHWUPDJFSSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21(26)22(23,24)25/h2-20H2,1H3.
What are the key properties of icosyl 2,2,2-trifluoroacetate?
icosyl 2,2,2-trifluoroacetate has a molecular weight of 394.56 g/mol, XLogP of 8.13, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 14574254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).