2,2,2-trifluoroethyl icosanoate

C22H41F3O2 — CID 91691512

IUPAC2,2,2-trifluoroethyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C22H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)27-20-22(23,24)25/h2-20H2,1H3
InChIKeyLQSGOORSJKQWHA-UHFFFAOYSA-N
MW394.56 g/mol
LogP8.13
Rot. Bonds19

About 2,2,2-trifluoroethyl icosanoate

2,2,2-trifluoroethyl icosanoate (PubChem CID 91691512) has the molecular formula C22H41F3O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl icosanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl icosanoate
PubChem CID91691512
Molecular FormulaC22H41F3O2
Molecular Weight394.56 g/mol
Exact Mass394.31
IUPAC Name2,2,2-trifluoroethyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C22H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)27-20-22(23,24)25/h2-20H2,1H3
InChIKeyLQSGOORSJKQWHA-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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Related Compounds

2,2,2-trifluoroethyl octanoate
CID 14590003
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl icosanoate?
The IUPAC name of 2,2,2-trifluoroethyl icosanoate (CID 91691512) is 2,2,2-trifluoroethyl icosanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl icosanoate?
The canonical SMILES for 2,2,2-trifluoroethyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl icosanoate?
The InChIKey is LQSGOORSJKQWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)27-20-22(23,24)25/h2-20H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl icosanoate?
2,2,2-trifluoroethyl icosanoate 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 2,2,2-trifluoroethyl icosanoate is sourced from PubChem (CID 91691512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).