chempirical

1-(4-Fluorobenzyl)piperazine 2,2,2-trifluoroacetate

C13H16F4N2O2CAS 435345-45-2308.28 g/mol

Open in Covalent MOL file
FNNHOHOFFF
Alkyl halideAryl halideCarboxylic acidSecondary amineTertiary amine

Properties

Molecular formula
C13H16F4N2O2
Molar mass
308.28 g/mol
Exact mass
308.1148 Da
logP
1.86Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Identifiers

CAS number
435345-45-2
SMILES
Fc1ccc(CN2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIKey
OAQNDGKTCWLSBU-UHFFFAOYSA-N
InChI
InChI=1S/C11H15FN2.C2HF3O2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;3-2(4,5)1(6)7/h1-4,13H,5-9H2;(H,6,7)

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Names and synonyms

2 names
  • Piperazine, 1-[(4-fluorophenyl)methyl]-, 2,2,2-trifluoroacetate (1:1)
  • Piperazine, 1-[(4-fluorophenyl)methyl]-, mono(trifluoroacetate)

Work with 1-(4-Fluorobenzyl)piperazine 2,2,2-trifluoroacetate

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

1-[(4-Fluorophenyl)methyl]hexahydro-1H-1,4-diazepine76141-89-458 % similar 1-(3-Fluorobenzyl)piperazine55513-19-446 % similar 1-Benzylpiperazine2759-28-645 % similar Plerixafor110078-46-142 % similar 4-Benzylpiperazine hydrochloride110475-31-542 % similar Benzylpiperazine dihydrochloride5321-63-142 % similar 1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] hydrochloride (1:8)155148-31-540 % similar N-Methylanilinium trifluoroacetate29885-95-839 % similar

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

Elsewhere

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