[(3-fluorophenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 13268
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: C1(CNCc2cc(ccc2)F)OCCC1
• Canonical SMILES: Fc1cccc(c1)CNCC1CCCO1
• InChI: InChI=1S/C12H16FNO/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12/h1,3-4,7,12,14H,2,5-6,8-9H2
• InChIKey: MDGSARSDWZUDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(3-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: [(3-fluorophenyl)methyl](oxolan-2-ylmethyl)amine; (3-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD03724434
• PubChem SID: 160976575
• PubChem CID: 3156813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9689251
• LogD (pH = 7.4): 0.4628946
• Log P: 2.0928855
• Molar Refractivity: 57.7771 cm^3
• Polarizability: 22.515568 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.266

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%