5-amino-3-(trifluoromethyl)pentanoic acid

• ChemBase ID: 282235
• Molecular Formular: C6H10F3NO2
• Molecular Mass: 185.1443096
• Monoisotopic Mass: 185.06636323
• SMILES: C(C(CC(=O)O)CCN)(F)(F)F
• Canonical SMILES: NCCC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C6H10F3NO2/c7-6(8,9)4(1-2-10)3-5(11)12/h4H,1-3,10H2,(H,11,12)
• InChIKey: NBFMNAOCYLBNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(trifluoromethyl)pentanoic acid
• IUPAC Traditional name: 5-amino-3-(trifluoromethyl)pentanoic acid
• Synonyms: 5-amino-3-(trifluoromethyl)pentanoic acid

Database IDs

• MDL Number: MFCD17480512
• PubChem SID: 180667766
• PubChem CID: 50989763

CALCULATED PROPERTIES

• Acid pKa: 3.752176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8818623
• LogD (pH = 7.4): -1.8762251
• Log P: -1.8759452
• Molar Refractivity: 35.4653 cm^3
• Polarizability: 13.485208 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.591

Product Information

• Purity: 95%