2-amino-6,6-difluoro-5-hydroxyhexanoic acid

• ChemBase ID: 280845
• Molecular Formular: C6H11F2NO3
• Molecular Mass: 183.1532464
• Monoisotopic Mass: 183.07069966
• SMILES: C(=O)(C(CCC(C(F)F)O)N)O
• Canonical SMILES: OC(C(F)F)CCC(C(=O)O)N
• InChI: InChI=1S/C6H11F2NO3/c7-5(8)4(10)2-1-3(9)6(11)12/h3-5,10H,1-2,9H2,(H,11,12)
• InChIKey: WUBQFPWXHZJNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,6-difluoro-5-hydroxyhexanoic acid
• IUPAC Traditional name: 2-amino-6,6-difluoro-5-hydroxyhexanoic acid
• Synonyms: 2-amino-6,6-difluoro-5-hydroxyhexanoic acid

Database IDs

• MDL Number: MFCD09971702
• PubChem SID: 180666376
• PubChem CID: 43810877

CALCULATED PROPERTIES

• Acid pKa: 2.0632112
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7844782
• LogD (pH = 7.4): -2.7903907
• Log P: -2.784556
• Molar Refractivity: 35.7816 cm^3
• Polarizability: 14.2603 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.57

Product Information

• Purity: 95%