4-fluoro-2-(pyrrolidin-1-ylmethyl)aniline

• ChemBase ID: 49178
• Molecular Formular: C11H15FN2
• Molecular Mass: 194.2486032
• Monoisotopic Mass: 194.12192671
• SMILES: c1(CN2CCCC2)c(ccc(c1)F)N
• Canonical SMILES: Nc1ccc(cc1CN1CCCC1)F
• InChI: InChI=1S/C11H15FN2/c12-10-3-4-11(13)9(7-10)8-14-5-1-2-6-14/h3-4,7H,1-2,5-6,8,13H2
• InChIKey: OTKNIWUFVLBRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(pyrrolidin-1-ylmethyl)aniline
• IUPAC Traditional name: 4-fluoro-2-(pyrrolidin-1-ylmethyl)aniline
• Synonyms: 4-Fluoro-2-(1-pyrrolidinylmethyl)aniline

Database IDs

• MDL Number: MFCD12171372
• PubChem SID: 162053941
• PubChem CID: 43443694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2122732
• LogD (pH = 7.4): 0.54455733
• Log P: 1.6342161
• Molar Refractivity: 57.0585 cm^3
• Polarizability: 21.119648 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false