3,5-Bis(trifluoromethyl)phenylalanine

C₁₁H₉F₆NO₂CAS 237076-69-6301.19 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₁₁H₉F₆NO₂
Molar mass: 301.19 g/mol
Exact mass: 301.0537 Da
logP: 2.68Crippen 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 the 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

237076-69-6

SMILES

NC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O

InChIKey

NMTMNIDBMOGRKI-UHFFFAOYSA-N

InChI

InChI=1S/C11H9F6NO2/c12-10(13,14)6-1-5(3-8(18)9(19)20)2-7(4-6)11(15,16)17/h1-2,4,8H,3,18H2,(H,19,20)

Weigh it out

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

Names and synonyms

4 names

Phenylalanine, 3,5-bis(trifluoromethyl)-
2-Amino-3-(3,5-bis(trifluoromethyl)phenyl)propionic acid
2-Amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
3,5-Bis(trifluoromethyl)-Dl-phenylalanine

Work with 3,5-Bis(trifluoromethyl)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

Similar compounds

D-3-Trifluoromethylphenylalanine14464-67-675 % similar 3-Trifluoromethyl-L-phenylalanine14464-68-775 % similar 3-(Trifluoromethyl)-dl-phenylalanine63701-37-175 % similar 4-(Trifluoromethyl)-D-phenylalanine114872-99-074 % similar 4-(Trifluoromethyl)-L-phenylalanine114926-38-474 % similar 4-(Trifluoromethyl)phenylalanine14091-16-874 % similar 3,5-Difluoro-D-phenylalanine266360-63-862 % similar 3,5-Difluoro-L-phenylalanine31105-91-662 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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