(2,2,2-trifluoroacetyl) decanoate

C12H19F3O3 — CID 18429126

IUPAC(2,2,2-trifluoroacetyl) decanoate
SMILESCCCCCCCCCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3O3/c1-2-3-4-5-6-7-8-9-10(16)18-11(17)12(13,14)15/h2-9H2,1H3
InChIKeyTYPFXVYJEQYUEV-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.76
Rot. Bonds8

About (2,2,2-trifluoroacetyl) decanoate

(2,2,2-trifluoroacetyl) decanoate (PubChem CID 18429126) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) decanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) decanoate
PubChem CID18429126
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Name(2,2,2-trifluoroacetyl) decanoate
SMILESCCCCCCCCCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3O3/c1-2-3-4-5-6-7-8-9-10(16)18-11(17)12(13,14)15/h2-9H2,1H3
InChIKeyTYPFXVYJEQYUEV-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) nonanoate
CID 18429125
2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
CID 175106578
dec-1-en-2-yl 2,2,2-trifluoroacetate
CID 50900896
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
dodecanoyl dodecanoate;ethanol
CID 157135932

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) decanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) decanoate (CID 18429126) is (2,2,2-trifluoroacetyl) decanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) decanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) decanoate is CCCCCCCCCC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) decanoate?
The InChIKey is TYPFXVYJEQYUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3/c1-2-3-4-5-6-7-8-9-10(16)18-11(17)12(13,14)15/h2-9H2,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) decanoate?
(2,2,2-trifluoroacetyl) decanoate has a molecular weight of 268.27 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) decanoate is sourced from PubChem (CID 18429126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).