tridecan-2-yl 2,2,2-trifluoroacetate

C15H27F3O2 — CID 536345

IUPACtridecan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCC(C)OC(=O)C(F)(F)F
InChIInChI=1S/C15H27F3O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)20-14(19)15(16,17)18/h13H,3-12H2,1-2H3
InChIKeyURJPYZCMFDCFFU-UHFFFAOYSA-N
MW296.37 g/mol
LogP5.40
Rot. Bonds11

About tridecan-2-yl 2,2,2-trifluoroacetate

tridecan-2-yl 2,2,2-trifluoroacetate (PubChem CID 536345) has the molecular formula C15H27F3O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is tridecan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametridecan-2-yl 2,2,2-trifluoroacetate
PubChem CID536345
Molecular FormulaC15H27F3O2
Molecular Weight296.37 g/mol
Exact Mass296.20
IUPAC Nametridecan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCC(C)OC(=O)C(F)(F)F
InChIInChI=1S/C15H27F3O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)20-14(19)15(16,17)18/h13H,3-12H2,1-2H3
InChIKeyURJPYZCMFDCFFU-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.40
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

decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
CID 91012006
dioctan-2-yl 2,2-diethylpropanedioate
CID 91709739
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
hexan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91710304
heptan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 140569467
heptadecan-2-yl hydrogen carbonate
CID 87300493
pentacosan-2-yl acetate
CID 173416941
hexadecan-2-yl propanoate
CID 154494346
dodecan-2-yl carbamate
CID 87166225
[(2S)-dodecan-2-yl] propanoate
CID 162853259

Frequently Asked Questions

What is the IUPAC name of tridecan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of tridecan-2-yl 2,2,2-trifluoroacetate (CID 536345) is tridecan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for tridecan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for tridecan-2-yl 2,2,2-trifluoroacetate is CCCCCCCCCCCC(C)OC(=O)C(F)(F)F.
What is the InChIKey of tridecan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is URJPYZCMFDCFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)20-14(19)15(16,17)18/h13H,3-12H2,1-2H3.
What are the key properties of tridecan-2-yl 2,2,2-trifluoroacetate?
tridecan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 296.37 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 536345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).