5-(difluoromethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 278360
• Molecular Formular: C6H9F2NO2
• Molecular Mass: 165.1379664
• Monoisotopic Mass: 165.06013497
• SMILES: N1C(C(=O)O)CCC1C(F)F
• Canonical SMILES: FC(C1CCC(N1)C(=O)O)F
• InChI: InChI=1S/C6H9F2NO2/c7-5(8)3-1-2-4(9-3)6(10)11/h3-5,9H,1-2H2,(H,10,11)
• InChIKey: FYMKVSAJROXBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 5-(difluoromethyl)pyrrolidine-2-carboxylic acid
• Synonyms: 5-(difluoromethyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD20441517
• PubChem SID: 164334270
• PubChem CID: 54594862

CALCULATED PROPERTIES

• Acid pKa: 2.779359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9526023
• LogD (pH = 7.4): -2.417804
• Log P: -1.9455068
• Molar Refractivity: 32.2949 cm^3
• Polarizability: 12.8504305 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.848

Product Information

• Purity: 95%