chempirical

Fmoc-D-4-trifluoromethylphe

C25H20F3NO4CAS 238742-88-6455.43 g/mol

Open in Covalent MOL file
OONHFFFOHO
Alkyl halideCarbamateCarboxylic 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 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
238742-88-6
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-JOCHJYFZSA-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-/m1/s1

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Names and synonyms

1 names
  • Fmoc-D-phe(4-CF3)-OH

Work with Fmoc-D-4-trifluoromethylphe

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fmoc-phe(4-CF3)-OH247113-86-6Enantiomer

Similar compounds

Fmoc-phe-oh286460-71-777 % similar Fmoc-D-phenylalanine86123-10-677 % 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

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 (R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(2-(trifluoromethyl)phenyl)propanoic acid352523-15-0 (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(2-(trifluoromethyl)phenyl)propanoic acid352523-16-1

Elsewhere

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