[1-(4-fluorophenyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 116538
• Molecular Formular: C11H15FN2
• Molecular Mass: 194.2486032
• Monoisotopic Mass: 194.12192671
• SMILES: N1(c2ccc(cc2)F)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1ccc(cc1)F
• InChI: InChI=1S/C11H15FN2/c12-10-1-3-11(4-2-10)14-6-5-9(7-13)8-14/h1-4,9H,5-8,13H2
• InChIKey: GFKMUGMDHUMQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(4-fluorophenyl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(4-Fluorophenyl)-3-pyrrolidinyl]methanamine; [1-(4-fluorophenyl)pyrrolidin-3-yl]methanamine; 1-[1-(4-fluorophenyl)-3-pyrrolidinyl]methanamine

Database IDs

• CAS Number: 933712-85-7
• MDL Number: MFCD09945302
• PubChem SID: 162102230
• PubChem CID: 24275299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5293126
• LogD (pH = 7.4): -0.842635
• Log P: 1.4927583
• Molar Refractivity: 56.203 cm^3
• Polarizability: 21.122486 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.435
• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%; 95+%