1-(2,2,2-trifluoroethoxy)docosane

C24H47F3O — CID 86009221

IUPAC1-(2,2,2-trifluoroethoxy)docosane
SMILESCCCCCCCCCCCCCCCCCCCCCCOCC(F)(F)F
InChIInChI=1S/C24H47F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-23-24(25,26)27/h2-23H2,1H3
InChIKeyGJCKJMBIWLIPBF-UHFFFAOYSA-N
MW408.63 g/mol
LogP9.39
Rot. Bonds22

About 1-(2,2,2-trifluoroethoxy)docosane

1-(2,2,2-trifluoroethoxy)docosane (PubChem CID 86009221) has the molecular formula C24H47F3O and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)docosane.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)docosane
PubChem CID86009221
Molecular FormulaC24H47F3O
Molecular Weight408.63 g/mol
Exact Mass408.36
IUPAC Name1-(2,2,2-trifluoroethoxy)docosane
SMILESCCCCCCCCCCCCCCCCCCCCCCOCC(F)(F)F
InChIInChI=1S/C24H47F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-23-24(25,26)27/h2-23H2,1H3
InChIKeyGJCKJMBIWLIPBF-UHFFFAOYSA-N
XLogP9.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2,2,2-trifluoroethoxy)docosane?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)docosane (CID 86009221) is 1-(2,2,2-trifluoroethoxy)docosane.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)docosane?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)docosane is CCCCCCCCCCCCCCCCCCCCCCOCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)docosane?
The InChIKey is GJCKJMBIWLIPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-23-24(25,26)27/h2-23H2,1H3.
What are the key properties of 1-(2,2,2-trifluoroethoxy)docosane?
1-(2,2,2-trifluoroethoxy)docosane has a molecular weight of 408.63 g/mol, XLogP of 9.39, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)docosane is sourced from PubChem (CID 86009221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).