5-amino-6,6,6-trifluorohexanoic acid

• ChemBase ID: 282234
• Molecular Formular: C6H10F3NO2
• Molecular Mass: 185.1443096
• Monoisotopic Mass: 185.06636323
• SMILES: C(C(N)CCCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)CCCC(C(F)(F)F)N
• InChI: InChI=1S/C6H10F3NO2/c7-6(8,9)4(10)2-1-3-5(11)12/h4H,1-3,10H2,(H,11,12)
• InChIKey: FIHCREFFHDZYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6,6,6-trifluorohexanoic acid
• IUPAC Traditional name: 5-amino-6,6,6-trifluorohexanoic acid
• Synonyms: 5-amino-6,6,6-trifluorohexanoic acid

Database IDs

• MDL Number: MFCD17480511
• PubChem SID: 180667765
• PubChem CID: 50989613

CALCULATED PROPERTIES

• Acid pKa: 3.7475226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1042099
• LogD (pH = 7.4): -2.392564
• Log P: -0.9506128
• Molar Refractivity: 35.1791 cm^3
• Polarizability: 13.485564 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.191

Product Information

• Purity: 95%