{1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl}methanamine

• ChemBase ID: 276548
• Molecular Formular: C13H17F3N2
• Molecular Mass: 258.2826896
• Monoisotopic Mass: 258.13438321
• SMILES: C(c1ccc(C2N(CCC2CN)C)cc1)(F)(F)F
• Canonical SMILES: NCC1CCN(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C13H17F3N2/c1-18-7-6-10(8-17)12(18)9-2-4-11(5-3-9)13(14,15)16/h2-5,10,12H,6-8,17H2,1H3
• InChIKey: IXNHRSPFKLGGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl}methanamine
• IUPAC Traditional name: {1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl}methanamine
• Synonyms: {1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl}methanamine

Database IDs

• MDL Number: MFCD19572167
• PubChem SID: 164332458
• PubChem CID: 54594233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.622862
• LogD (pH = 7.4): -1.3423293
• Log P: 2.1210248
• Molar Refractivity: 65.7446 cm^3
• Polarizability: 24.68865 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.895

Product Information

• Purity: 95%