bis(2-amino-1-[4-(trifluoromethyl)phenyl]ethan-1-ol); oxalic acid

• ChemBase ID: 259606
• Molecular Formular: C20H22F6N2O6
• Molecular Mass: 500.3888992
• Monoisotopic Mass: 500.13820575
• SMILES: C(c1ccc(cc1)C(O)CN)(F)(F)F.C(c1ccc(cc1)C(O)CN)(F)(F)F.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCC(c1ccc(cc1)C(F)(F)F)O.NCC(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/2C9H10F3NO.C2H2O4/c2*10-9(11,12)7-3-1-6(2-4-7)8(14)5-13;3-1(4)2(5)6/h2*1-4,8,14H,5,13H2;(H,3,4)(H,5,6)
• InChIKey: STINJQBWMLPUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-amino-1-[4-(trifluoromethyl)phenyl]ethan-1-ol); oxalic acid
• IUPAC Traditional name: bis(2-amino-1-[4-(trifluoromethyl)phenyl]ethanol); oxalic acid
• Synonyms: bis(2-amino-1-[4-(trifluoromethyl)phenyl]ethan-1-ol); oxalic acid

Database IDs

• MDL Number: MFCD11858109
• PubChem SID: 164315516
• PubChem CID: 45791434

CALCULATED PROPERTIES

• Acid pKa: 14.092854
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5873048
• LogD (pH = 7.4): -0.36378592
• Log P: 1.3465278
• Molar Refractivity: 46.4676 cm^3
• Polarizability: 17.301903 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%