[1-(3-fluorophenyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 116537
• Molecular Formular: C11H15FN2
• Molecular Mass: 194.2486032
• Monoisotopic Mass: 194.12192671
• SMILES: N1(c2cc(F)ccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1cccc(c1)F
• InChI: InChI=1S/C11H15FN2/c12-10-2-1-3-11(6-10)14-5-4-9(7-13)8-14/h1-3,6,9H,4-5,7-8,13H2
• InChIKey: UBVVTRXMBZDJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-fluorophenyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(3-fluorophenyl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(3-Fluorophenyl)-3-pyrrolidinyl]methanamine

Database IDs

• MDL Number: MFCD09939491
• PubChem SID: 162101222
• PubChem CID: 24275319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5194727
• LogD (pH = 7.4): -0.8425094
• Log P: 1.4927583
• Molar Refractivity: 56.203 cm^3
• Polarizability: 21.12265 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.472

Product Information

• Purity: 95+%