2-(pyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 31946
• Molecular Formular: C13H17F3N2
• Molecular Mass: 258.2826896
• Monoisotopic Mass: 258.13438321
• SMILES: C(c1cc(C(N2CCCC2)CN)ccc1)(F)(F)F
• Canonical SMILES: NCC(c1cccc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C13H17F3N2/c14-13(15,16)11-5-3-4-10(8-11)12(9-17)18-6-1-2-7-18/h3-5,8,12H,1-2,6-7,9,17H2
• InChIKey: PPLXHGHETKESBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
• Synonyms: 2-Pyrrolidin-1-yl-2-(3-trifluoromethyl-phenyl)-ethylamine

Database IDs

• MDL Number: MFCD09742775
• PubChem SID: 160995253
• PubChem CID: 16795956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9141628
• LogD (pH = 7.4): 0.8914961
• Log P: 2.4610717
• Molar Refractivity: 65.7354 cm^3
• Polarizability: 24.688524 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false