CAS 14464-67-6|(2R)-2-Amino-3-[3-(trifluoromethyl)phenyl]propanoic acid|(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid|3-(Trifluoromethyl)-D-phenylalanine|(2R)-2-amino-3-[3-(trifluoromethy...

General Information

Structure

Molecular Formula

C₁₀H₁₀F₃NO₂

Molecular Mass

233.1871096

Exact Mass

233.06636323

Charge

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)/t8-/m1/s1

InChIKey

BURBNIPKSRJAIQ-MRVPVSSYSA-N

Canonic Smiles

OC(=O)[C@@H](Cc1cccc(c1)C(F)(F)F)N

Isomeric Smiles

N[C@@H](C(=O)O)Cc1cc(ccc1)C(F)(F)F

Calculated Properties

JChem

Acid pKa

1.8573542

H Acceptors

H Donor

LogD (pH = 5.5)

-0.30705118

LogD (pH = 7.4)

-0.31077167

Log P

-0.30710033

Molar Refractivity

51.09

Polarizability

19.134409

Polar Surface Area

63.32

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(2R)-2-Amino-3-[3-(trifluoromethyl)phenyl]propanoic acid3-(Trifluoromethyl)-D-phenylalanine3-(三氟甲基)-D-苯基丙氨酸(R)-2-氨基-3-[3-(三氟甲基)苯基]丙酸(R)-2-Amino-3-[3-(trifluoromethyl)phenyl]propionic acid3-(Trifluoromethyl)-D-phenylalanineH-D-Phe(3-CF3)-OHD-3-TRIFLUOROMETHYLPHENYLALANINE

IUPAC Traditional name

(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid

IUPAC name

(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid

Names and Identifiers

Registration numbers

CAS Number

14464-67-6

MDL Number

MFCD01860875

PubChem SID

16208635024886922