3,4-Difluoro-L-phenylalanine

C9H9F2NO2CAS 31105-90-5201.17 g/mol

Open in Covalent MOL file
OOHH2NFF
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C9H9F2NO2
Molar mass
201.17 g/mol
Exact mass
201.0601 Da
logP
0.92Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
31105-90-5
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)F)F
InChIKey
PRAWYXDDKCVZTL-QMMMGPOBSA-N
InChI
InChI=1S/C9H9F2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • L-3,4-Difluorophenylalanine

Work with 3,4-Difluoro-L-phenylalanine

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.

Dl-3,4-difluorophenylalanine32133-36-1Stereo not defined

Similar compounds

3-Fluoro-DL-tyrosine403-90-777 % similar 3-Fluoro-L-tyrosine7423-96-377 % similar 4-Fluoro-L-phenylalanine1132-68-966 % similar 4-Fluoro-D-phenylalanine18125-46-766 % similar P-Fluorophenylalanine51-65-066 % similar 3-Fluoro-D-phenylalanine110117-84-565 % similar 3-Fluoro-L-phenylalanine19883-77-365 % similar 3-Fluorophenylalanine2629-54-165 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-1-(2,2-Difluoro-benzo[1,3]dioxol-4-yl)-ethylamine1213203-92-9 N-[4-(Difluoromethoxy)phenyl]acetamide22236-11-9 3,5-Difluoro-D-phenylalanine266360-63-8 3,5-Difluoro-L-phenylalanine31105-91-6 2,4-Difluoro-dl-phenylalanine32133-35-0 3,5-Difluorophenylalanine32133-37-2 2,5-Difluoro-dl-phenylalanine32133-38-3

Elsewhere

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