3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine

• ChemBase ID: 120328
• Molecular Formular: C13H14FNO
• Molecular Mass: 219.2547632
• Monoisotopic Mass: 219.10594229
• SMILES: c1(occc1)C(c1ccc(cc1)F)CCN
• Canonical SMILES: NCCC(c1ccco1)c1ccc(cc1)F
• InChI: InChI=1S/C13H14FNO/c14-11-5-3-10(4-6-11)12(7-8-15)13-2-1-9-16-13/h1-6,9,12H,7-8,15H2
• InChIKey: ZLSUIZBQNWPKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine
• Synonyms: 3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine; 3-(4-fluorophenyl)-3-(2-furyl)propan-1-amine

Database IDs

• CAS Number: 380878-55-7
• MDL Number: MFCD02991783
• PubChem SID: 162214681
• PubChem CID: 2771859

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6413049
• LogD (pH = 7.4): -0.10492445
• Log P: 2.378062
• Molar Refractivity: 61.2153 cm^3
• Polarizability: 23.407131 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true