2-(pyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 94051
• Molecular Formular: C13H17F3N2
• Molecular Mass: 258.2826896
• Monoisotopic Mass: 258.13438321
• SMILES: N1(CCCC1)C(c1ccc(cc1)C(F)(F)F)CN
• Canonical SMILES: NCC(c1ccc(cc1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C13H17F3N2/c14-13(15,16)11-5-3-10(4-6-11)12(9-17)18-7-1-2-8-18/h3-6,12H,1-2,7-9,17H2
• InChIKey: FNLFYBHUAIQAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
• Synonyms: 2-Pyrrolidinyl-2-[4-(trifluoromethyl)phenyl]ethylamine

Database IDs

• MDL Number: MFCD01631942
• PubChem SID: 162080706
• PubChem CID: 4466908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.835581
• LogD (pH = 7.4): 0.47446352
• 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: Toxic/Corrosive