dodecyl 2,2,2-trifluoroacetate

C14H25F3O2 — CID 6428482

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

About dodecyl 2,2,2-trifluoroacetate

dodecyl 2,2,2-trifluoroacetate (PubChem CID 6428482) has the molecular formula C14H25F3O2 and a molecular weight of 282.35 g/mol. Its IUPAC name is dodecyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namedodecyl 2,2,2-trifluoroacetate
PubChem CID6428482
Molecular FormulaC14H25F3O2
Molecular Weight282.35 g/mol
Exact Mass282.18
IUPAC Namedodecyl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C14H25F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13(18)14(15,16)17/h2-12H2,1H3
InChIKeyRXTXOEGLTCFHGU-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 dodecyl 2,2,2-trifluoroacetate?
The IUPAC name of dodecyl 2,2,2-trifluoroacetate (CID 6428482) is dodecyl 2,2,2-trifluoroacetate.
What is the SMILES notation for dodecyl 2,2,2-trifluoroacetate?
The canonical SMILES for dodecyl 2,2,2-trifluoroacetate is CCCCCCCCCCCCOC(=O)C(F)(F)F.
What is the InChIKey of dodecyl 2,2,2-trifluoroacetate?
The InChIKey is RXTXOEGLTCFHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13(18)14(15,16)17/h2-12H2,1H3.
What are the key properties of dodecyl 2,2,2-trifluoroacetate?
dodecyl 2,2,2-trifluoroacetate 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 dodecyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 6428482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).