Fmoc-phe(4-CF3)-OH

C₂₅H₂₀F₃NO₄CAS 247113-86-6455.43 g/mol

Open in Covalent MOL file

Alkyl halide Carbamate Carboxylic acid

Properties

Molecular formula: C₂₅H₂₀F₃NO₄
Molar mass: 455.43 g/mol
Exact mass: 455.1344 Da
logP: 5.24Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

247113-86-6

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=C(C=C4)C(F)(F)F)C(=O)O

InChIKey

YMEGJWTUWMVZPD-QFIPXVFZSA-N

InChI

InChI=1S/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)13-22(23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1

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Names and synonyms

1 names

Fmoc-L-4-trifluoromethylphe

Work with Fmoc-phe(4-CF3)-OH

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

Fmoc-phe-oh286460-71-777 % similar Fmoc-L-4-fluorophe169243-86-176 % similar Fmoc-D-tyr-oh112883-29-176 % similar Fmoc-L-4,4'-biphenylalanine199110-64-075 % similar Fmoc-D-4-carbamoylphe1217610-39-374 % similar Fmoc-D-4-chlorophe142994-19-273 % similar (S)-N-Fmoc-4-chlorophenylalanine175453-08-473 % similar (S)-N-Fmoc-4-bromophenylalanine198561-04-573 % similar

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

Same formula

Fmoc-L-3-trifluoromethylphenylalanine205526-27-8 N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine205526-28-9 Fmoc-D-4-trifluoromethylphe238742-88-6

Elsewhere

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