(2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate

C4H2F6O3 — CID 57262567

IUPAC(2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10/h1,11H
InChIKeyBDEMDDOTQOILDA-UHFFFAOYSA-N
MW212.05 g/mol
LogP0.97
Rot. Bonds1

About (2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate

(2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate (PubChem CID 57262567) has the molecular formula C4H2F6O3 and a molecular weight of 212.05 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate
PubChem CID57262567
Molecular FormulaC4H2F6O3
Molecular Weight212.05 g/mol
Exact Mass211.99
IUPAC Name(2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10/h1,11H
InChIKeyBDEMDDOTQOILDA-UHFFFAOYSA-N
XLogP0.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tri(propan-2-yl)-(2,2,2-trifluoroacetyl)oxyphosphanium
CID 57090971
1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 89287670
2-hydroxy-3-(2,2,2-trifluoroacetyl)oxybutanedioic acid
CID 174678028
1-cyanoethyl 2,2,2-trifluoroacetate
CID 130675786
1-fluoropropyl 2,2,2-trifluoroacetate
CID 151523530
(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate
CID 87865006
[(2S)-3-cyano-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate
CID 10014288
[(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate
CID 176824934
(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
CID 174789042
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
(2,2,5,5-tetramethyl-4-oxohexan-3-yl) 2,2,2-trifluoroacetate
CID 12614269
1-(diethylamino)ethyl 2,2,2-trifluoroacetate
CID 141198748

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate (CID 57262567) is (2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate is O=C(OC(O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate?
The InChIKey is BDEMDDOTQOILDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10/h1,11H.
What are the key properties of (2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate?
(2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate has a molecular weight of 212.05 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57262567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).