[4-fluoro-3-(methoxymethyl)phenyl]methanamine hydrochloride

• ChemBase ID: 272076
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: c1(c(ccc(c1)CN)F)COC.Cl
• Canonical SMILES: COCc1cc(CN)ccc1F.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c1-12-6-8-4-7(5-11)2-3-9(8)10;/h2-4H,5-6,11H2,1H3;1H
• InChIKey: VDTMAMIRRDTSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(methoxymethyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-fluoro-3-(methoxymethyl)phenyl]methanamine hydrochloride
• Synonyms: [4-fluoro-3-(methoxymethyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD18089495
• PubChem SID: 164327986
• PubChem CID: 50988596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.859331
• LogD (pH = 7.4): -0.84067655
• Log P: 1.1174929
• Molar Refractivity: 46.3149 cm^3
• Polarizability: 17.718643 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.035

Product Information

• Purity: 95%