octyl 2,2,2-trifluoroacetate

C10H17F3O2 — CID 520219

IUPACoctyl 2,2,2-trifluoroacetate
SMILESCCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-2-3-4-5-6-7-8-15-9(14)10(11,12)13/h2-8H2,1H3
InChIKeyMGRWEFWRZHQSRH-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.45
Rot. Bonds7

About octyl 2,2,2-trifluoroacetate

octyl 2,2,2-trifluoroacetate (PubChem CID 520219) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is octyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameoctyl 2,2,2-trifluoroacetate
PubChem CID520219
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Nameoctyl 2,2,2-trifluoroacetate
SMILESCCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-2-3-4-5-6-7-8-15-9(14)10(11,12)13/h2-8H2,1H3
InChIKeyMGRWEFWRZHQSRH-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.45
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

tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428153
2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428147
dihexyl 2,2-difluoropropanedioate
CID 154336764
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
[(Z)-dec-4-enyl] 2,2,2-trifluoroacetate
CID 91691240
hexyl 2,2-difluoro-2-methylsulfanylacetate
CID 12070549
hexyl 2,3,3-trifluoro-2-hydroxypropanoate
CID 54537102
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620

Frequently Asked Questions

What is the IUPAC name of octyl 2,2,2-trifluoroacetate?
The IUPAC name of octyl 2,2,2-trifluoroacetate (CID 520219) is octyl 2,2,2-trifluoroacetate.
What is the SMILES notation for octyl 2,2,2-trifluoroacetate?
The canonical SMILES for octyl 2,2,2-trifluoroacetate is CCCCCCCCOC(=O)C(F)(F)F.
What is the InChIKey of octyl 2,2,2-trifluoroacetate?
The InChIKey is MGRWEFWRZHQSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-2-3-4-5-6-7-8-15-9(14)10(11,12)13/h2-8H2,1H3.
What are the key properties of octyl 2,2,2-trifluoroacetate?
octyl 2,2,2-trifluoroacetate has a molecular weight of 226.24 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 520219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).