(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 139357
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: c1cc(ccc1C[C@H](C(=O)O)N)C(F)(F)F
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1
• InChIKey: CRFFPDBJLGAGQL-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: (R)-2-Amino-3-[4-(trifluoromethyl)phenyl]propionic acid; 4-(Trifluoromethyl)-D-phenylalanine; D-4-TRIFLUOROMETHYLPHENYLALANINE; (R)-2-氨基-3-[4-(三氟甲基)苯基]丙酸; 4-(三氟甲基)-D-苯基丙氨酸

Database IDs

• CAS Number: 114872-99-0
• MDL Number: MFCD01860876
• PubChem SID: 162233605; 24889945
• PubChem CID: 7004189

CALCULATED PROPERTIES

• Acid pKa: 1.8567271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3070563
• LogD (pH = 7.4): -0.31064627
• Log P: -0.3071019
• Molar Refractivity: 51.09 cm^3
• Polarizability: 19.134409 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.5% (HPLC); 98%
• Empirical Formula (Hill Notation): C10H10F3NO2

DETAILS

Sigma Aldrich - 93956

Packaging
1 g in poly tube