chempirical

(R)-4-Amino-3-(4-fluorophenyl)butanoic acid

C10H12FNO2CAS 741217-33-4197.21 g/mol

Open in Covalent MOL file
OHOH2NF
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C10H12FNO2
Molar mass
197.21 g/mol
Exact mass
197.0852 Da
logP
1.34Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4
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
741217-33-4
SMILES
C1=CC(=CC=C1[C@@H](CC(=O)O)CN)F
InChIKey
QWHXHLDNSXLAPX-QMMMGPOBSA-N
InChI
InChI=1S/C10H12FNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1

Weigh it out

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

Work with (R)-4-Amino-3-(4-fluorophenyl)butanoic acid

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.

(S)-4-Amino-3-(4-fluorophenyl)butanoic acid747371-90-0Enantiomer

Similar compounds

Phenibut1078-21-369 % similar (R)-4-Amino-3-phenylbutanoic acid35568-36-669 % similar (S)-4-Amino-3-phenylbutanoic acid62596-63-869 % similar Baclofen1134-47-068 % similar (S)-Baclofen66514-99-668 % similar (R)-4-Amino-3-P-tolylbutanoic acid67112-56-568 % similar (S)-4-Amino-3-P-tolylbutanoic acid67112-57-668 % similar (-)-Baclofen69308-37-868 % similar

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

Same formula

(βS)-β-Amino-3-fluorobenzenebutanoic acid270596-50-4

Elsewhere

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