{1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl}methanamine

• ChemBase ID: 264694
• Molecular Formular: C12H15F3N2O
• Molecular Mass: 260.2555096
• Monoisotopic Mass: 260.11364777
• SMILES: N1(c2ccc(OC(F)(F)F)cc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H15F3N2O/c13-12(14,15)18-11-3-1-10(2-4-11)17-6-5-9(7-16)8-17/h1-4,9H,5-8,16H2
• InChIKey: ZPAJVKGSUPURKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09936097
• PubChem SID: 164320604
• PubChem CID: 24697349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27723637
• LogD (pH = 7.4): 0.44528586
• Log P: 2.781168
• Molar Refractivity: 59.0569 cm^3
• Polarizability: 23.275494 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%