[(4-fluorophenyl)methyl](furan-2-ylmethyl)amine hydrochloride

• ChemBase ID: 30485
• Molecular Formular: C12H13ClFNO
• Molecular Mass: 241.6891232
• Monoisotopic Mass: 241.06696994
• SMILES: c1(occc1)CNCc1ccc(F)cc1.Cl
• Canonical SMILES: Fc1ccc(cc1)CNCc1ccco1.Cl
• InChI: InChI=1S/C12H12FNO.ClH/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12;/h1-7,14H,8-9H2;1H
• InChIKey: RBZUNYKAVSNCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl](furan-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [(4-fluorophenyl)methyl](furan-2-ylmethyl)amine hydrochloride
• Synonyms: (4-Fluoro-benzyl)-furan-2-ylmethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD07168985
• PubChem SID: 160993792
• PubChem CID: 17331098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3057101
• LogD (pH = 7.4): 1.9915632
• Log P: 2.4590163
• Molar Refractivity: 56.5259 cm^3
• Polarizability: 21.642197 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false