3-(Trifluoromethyl)-dl-phenylalanine

C₁₀H₁₀F₃NO₂CAS 63701-37-1233.19 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₁₀H₁₀F₃NO₂
Molar mass: 233.19 g/mol
Exact mass: 233.0664 Da
logP: 1.66Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

63701-37-1

SMILES

C1=CC(=CC(=C1)C(F)(F)F)CC(C(=O)O)N

InChIKey

BURBNIPKSRJAIQ-UHFFFAOYSA-N

InChI

InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)

Weigh it out

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

Work with 3-(Trifluoromethyl)-dl-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.

3-Trifluoromethyl-L-phenylalanine14464-68-7Defined stereoisomer D-3-Trifluoromethylphenylalanine14464-67-6Defined stereoisomer

Similar compounds

3,5-Bis(trifluoromethyl)phenylalanine237076-69-675 % similar 3-Fluoro-D-phenylalanine110117-84-567 % similar 3-Fluoro-L-phenylalanine19883-77-367 % similar 3-Fluorophenylalanine2629-54-167 % similar 3-Fluorophenylalanine456-88-267 % similar L-M-Tyrosine587-33-764 % similar DL-m-Tyrosine775-06-464 % similar 3-Chloro-L-phenylalanine80126-51-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Trifluoromethyl)-D-phenylalanine114872-99-0 4-(Trifluoromethyl)-L-phenylalanine114926-38-4 4-(Trifluoromethyl)phenylalanine14091-16-8 3-Amino-3-[3-(trifluoromethyl)phenyl]propanoic acid143438-91-9 3-Amino-3-(4-trifluoromethylphenyl)-propionic acid180263-44-9 2-Amino-3-(2-(trifluoromethyl)phenyl)propanoic Acid3832-73-3

Elsewhere

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