N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 279700
• Molecular Formular: C13H18F3N3
• Molecular Mass: 273.2973296
• Monoisotopic Mass: 273.14528225
• SMILES: C(c1cnc(NCC2N(CCC2)CC)cc1)(F)(F)F
• Canonical SMILES: CCN1CCCC1CNc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3/c1-2-19-7-3-4-11(19)9-18-12-6-5-10(8-17-12)13(14,15)16/h5-6,8,11H,2-4,7,9H2,1H3,(H,17,18)
• InChIKey: RJDOUSYOOIZENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD08444791
• PubChem SID: 164335610
• PubChem CID: 16228228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6964087
• LogD (pH = 7.4): 0.8972902
• Log P: 2.5416746
• Molar Refractivity: 70.361 cm^3
• Polarizability: 25.318731 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.618

Product Information

• Purity: 95%