2-[3-amino-2-(trifluoromethyl)propoxy]acetic acid hydrochloride

• ChemBase ID: 279548
• Molecular Formular: C6H11ClF3NO3
• Molecular Mass: 237.6046496
• Monoisotopic Mass: 237.03795556
• SMILES: C(C(COCC(=O)O)CN)(F)(F)F.Cl
• Canonical SMILES: NCC(C(F)(F)F)COCC(=O)O.Cl
• InChI: InChI=1S/C6H10F3NO3.ClH/c7-6(8,9)4(1-10)2-13-3-5(11)12;/h4H,1-3,10H2,(H,11,12);1H
• InChIKey: VESFDFQFCPFTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-amino-2-(trifluoromethyl)propoxy]acetic acid hydrochloride
• IUPAC Traditional name: [3-amino-2-(trifluoromethyl)propoxy]acetic acid hydrochloride
• Synonyms: 2-[3-amino-2-(trifluoromethyl)propoxy]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD20441568
• PubChem SID: 164335458
• PubChem CID: 54595327

CALCULATED PROPERTIES

• Acid pKa: 3.2921126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7945218
• LogD (pH = 7.4): -2.793689
• Log P: -2.7929401
• Molar Refractivity: 37.0544 cm^3
• Polarizability: 14.297096 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.445

Product Information

• Purity: 95%