2,2,2-trifluoroethyl dodecanoate

C14H25F3O2 — CID 4149209

IUPAC2,2,2-trifluoroethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C14H25F3O2/c1-2-3-4-5-6-7-8-9-10-11-13(18)19-12-14(15,16)17/h2-12H2,1H3
InChIKeyPPTDZDMCCJUALP-UHFFFAOYSA-N
MW282.35 g/mol
LogP5.01
Rot. Bonds11

About 2,2,2-trifluoroethyl dodecanoate

2,2,2-trifluoroethyl dodecanoate (PubChem CID 4149209) has the molecular formula C14H25F3O2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl dodecanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl dodecanoate
PubChem CID4149209
Molecular FormulaC14H25F3O2
Molecular Weight282.35 g/mol
Exact Mass282.18
IUPAC Name2,2,2-trifluoroethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C14H25F3O2/c1-2-3-4-5-6-7-8-9-10-11-13(18)19-12-14(15,16)17/h2-12H2,1H3
InChIKeyPPTDZDMCCJUALP-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.35
LogP ≤ 55.01
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 2,2,2-trifluoroethyl dodecanoate?
The IUPAC name of 2,2,2-trifluoroethyl dodecanoate (CID 4149209) is 2,2,2-trifluoroethyl dodecanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl dodecanoate?
The canonical SMILES for 2,2,2-trifluoroethyl dodecanoate is CCCCCCCCCCCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl dodecanoate?
The InChIKey is PPTDZDMCCJUALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2/c1-2-3-4-5-6-7-8-9-10-11-13(18)19-12-14(15,16)17/h2-12H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl dodecanoate?
2,2,2-trifluoroethyl dodecanoate has a molecular weight of 282.35 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl dodecanoate is sourced from PubChem (CID 4149209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).