decyl 2,2,2-trifluoroacetate

C12H21F3O2 — CID 520628

IUPACdecyl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O2/c1-2-3-4-5-6-7-8-9-10-17-11(16)12(13,14)15/h2-10H2,1H3
InChIKeyVOYQYHZKXRAELV-UHFFFAOYSA-N
MW254.29 g/mol
LogP4.23
Rot. Bonds9

About decyl 2,2,2-trifluoroacetate

decyl 2,2,2-trifluoroacetate (PubChem CID 520628) has the molecular formula C12H21F3O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is decyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namedecyl 2,2,2-trifluoroacetate
PubChem CID520628
Molecular FormulaC12H21F3O2
Molecular Weight254.29 g/mol
Exact Mass254.15
IUPAC Namedecyl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O2/c1-2-3-4-5-6-7-8-9-10-17-11(16)12(13,14)15/h2-10H2,1H3
InChIKeyVOYQYHZKXRAELV-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze decyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Octyl Acetate
CID 8164
Dodecyl acetate
CID 8205
Decyl acetate
CID 8167
Octyl propionate
CID 61096
Nonyl Acetate
CID 8918
Heptyl acetate
CID 8159
Undecyl acetate
CID 15605
Dodecyl propionate
CID 80354
Decyl propionate
CID 229385
Nonyl propionate
CID 104425
Tridecyl acetate
CID 14071
Cyclooctyl trifluoroacetate
CID 252254

Frequently Asked Questions

What is the IUPAC name of decyl 2,2,2-trifluoroacetate?
The IUPAC name of decyl 2,2,2-trifluoroacetate (CID 520628) is decyl 2,2,2-trifluoroacetate.
What is the SMILES notation for decyl 2,2,2-trifluoroacetate?
The canonical SMILES for decyl 2,2,2-trifluoroacetate is CCCCCCCCCCOC(=O)C(F)(F)F.
What is the InChIKey of decyl 2,2,2-trifluoroacetate?
The InChIKey is VOYQYHZKXRAELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2/c1-2-3-4-5-6-7-8-9-10-17-11(16)12(13,14)15/h2-10H2,1H3.
What are the key properties of decyl 2,2,2-trifluoroacetate?
decyl 2,2,2-trifluoroacetate has a molecular weight of 254.29 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 520628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).