[5-(trifluoromethyl)pyrrolidin-2-yl]methanamine

• ChemBase ID: 279553
• Molecular Formular: C6H11F3N2
• Molecular Mass: 168.1601496
• Monoisotopic Mass: 168.08743302
• SMILES: C(C1NC(CC1)CN)(F)(F)F
• Canonical SMILES: NCC1CCC(N1)C(F)(F)F
• InChI: InChI=1S/C6H11F3N2/c7-6(8,9)5-2-1-4(3-10)11-5/h4-5,11H,1-3,10H2
• InChIKey: ZZYQFRTWAYDKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyrrolidin-2-yl]methanamine
• IUPAC Traditional name: [5-(trifluoromethyl)pyrrolidin-2-yl]methanamine
• Synonyms: [5-(trifluoromethyl)pyrrolidin-2-yl]methanamine

Database IDs

• MDL Number: MFCD20441573
• PubChem SID: 164335463
• PubChem CID: 54595333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4972947
• LogD (pH = 7.4): -1.4735565
• Log P: 0.49056557
• Molar Refractivity: 34.9747 cm^3
• Polarizability: 13.508912 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.462

Product Information

• Purity: 95%