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

• ChemBase ID: 97397
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: OC(=O)[C@H](Cc1ccc(cc1)C(F)(F)F)N
• 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-/m0/s1
• InChIKey: CRFFPDBJLGAGQL-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: (2R)-2-Amino-3-[4-(trifluoromethyl)phenyl]propanoic acid; 4-(Trifluoromethyl)-D-phenyalanine; 4-(Trifluoromethyl)-L-phenylalanine; (2S)-2-Amino-3-[4-(trifluoromethyl)phenyl]propanoic acid; 4-(Trifluoromethyl)-L-phenylalanine 97%; (S)-2-Amino-3-[4-(trifluoromethyl)phenyl]propionic acid; 4-(Trifluoromethyl)-L-phenylalanine; H-Phe(4-CF3)-OH; 4-Trifluoromethyl-L-phenylalanine; (S)-2-氨基-3-[4-(三氟甲基)苯基]丙酸; 4-(三氟甲基)-L-苯基丙氨酸; 4-三氟甲基-L-苯基丙氨酸

Database IDs

• CAS Number: 114872-99-0; 3832-75-5; 114926-38-4
• MDL Number: MFCD00044946; MFCD01860876
• Beilstein Number: 5747857
• PubChem SID: 162084005; 24889747
• PubChem CID: 2761501

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

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C10H10F3NO2