(2s,5r)-2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid hydrochloride

• ChemBase ID: 281377
• Molecular Formular: C12H17ClF3NO2
• Molecular Mass: 299.7170896
• Monoisotopic Mass: 299.08999113
• SMILES: [C@]12(C(F)(F)F)CC3[C@@](C(C1)CC(C2)C3)(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)[C@]1(N)C2CC3CC1C[C@@](C2)(C3)C(F)(F)F.Cl
• InChI: InChI=1S/C12H16F3NO2.ClH/c13-12(14,15)10-3-6-1-7(4-10)11(16,9(17)18)8(2-6)5-10;/h6-8H,1-5,16H2,(H,17,18);1H/t6?,7?,8?,10-,11-
• InChIKey: OEAMVNGGCDYXJC-INXKUMSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2s,5r)-2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2s,5r)-2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid hydrochloride
• Synonyms: 2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11858165
• PubChem SID: 180666908
• PubChem CID: 43811014

CALCULATED PROPERTIES

• Acid pKa: 2.1937342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34170637
• LogD (pH = 7.4): -0.34268072
• Log P: -0.34161633
• Molar Refractivity: 56.901 cm^3
• Polarizability: 22.14114 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.974

Product Information

• Purity: 95%