chempirical

Ethyl 2-[bis(2,2,2-trifluoroethyl)phosphono] propionate

C9H13F6O5PCAS 107905-52-2346.16 g/mol

Open in Covalent MOL file
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Alkyl halideEsterPhosphonate

Properties

Molecular formula
C9H13F6O5P
Molar mass
346.16 g/mol
Exact mass
346.0405 Da
logP
3.29Crippen estimate
Polar surface area
61.8 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
7

Identifiers

CAS number
107905-52-2
SMILES
CCOC(=O)C(C)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIKey
AOPGVWVZYLPHRT-UHFFFAOYSA-N
InChI
InChI=1S/C9H13F6O5P/c1-3-18-7(16)6(2)21(17,19-4-8(10,11)12)20-5-9(13,14)15/h6H,3-5H2,1-2H3

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Names and synonyms

1 names
  • Ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]propanoate

Work with Ethyl 2-[bis(2,2,2-trifluoroethyl)phosphono] propionate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Triethyl 2-phosphonopropionate3699-66-970 % similar Diethyl fluoromalonate685-88-144 % similar Ethyl 2-fluoropropionate127306-59-641 % similar Ethyl isobutyrate97-62-141 % similar Ethyl 4,4-difluorocyclohexanecarboxylate178312-47-540 % similar Ethyl difluoroacetate454-31-940 % similar Ethyl cyclobutanecarboxylate14924-53-939 % similar 1,3-Diethyl 2-(1-methylethyl)propanedioate759-36-439 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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