[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 259253
• Molecular Formular: C7H13F3N2
• Molecular Mass: 182.1867296
• Monoisotopic Mass: 182.10308309
• SMILES: C(CN1CC(CC1)CN)(F)(F)F
• Canonical SMILES: NCC1CCN(C1)CC(F)(F)F
• InChI: InChI=1S/C7H13F3N2/c8-7(9,10)5-12-2-1-6(3-11)4-12/h6H,1-5,11H2
• InChIKey: AWLXCAAXHNSOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

Database IDs

• MDL Number: MFCD09939124
• PubChem SID: 164315163
• PubChem CID: 24700159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.610122
• LogD (pH = 7.4): -2.174598
• Log P: 0.4140323
• Molar Refractivity: 40.9382 cm^3
• Polarizability: 15.298179 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.572

Product Information

• Purity: 95%