3-(3-fluoro-4-methoxyphenyl)cyclobutan-1-amine hydrochloride

• ChemBase ID: 274375
• Molecular Formular: C11H15ClFNO
• Molecular Mass: 231.6943032
• Monoisotopic Mass: 231.08262001
• SMILES: C1(c2cc(c(cc2)OC)F)CC(C1)N.Cl
• Canonical SMILES: COc1ccc(cc1F)C1CC(C1)N.Cl
• InChI: InChI=1S/C11H14FNO.ClH/c1-14-11-3-2-7(6-10(11)12)8-4-9(13)5-8;/h2-3,6,8-9H,4-5,13H2,1H3;1H
• InChIKey: GUPQBGLLIHTTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methoxyphenyl)cyclobutan-1-amine hydrochloride
• IUPAC Traditional name: 3-(3-fluoro-4-methoxyphenyl)cyclobutan-1-amine hydrochloride
• Synonyms: 3-(3-fluoro-4-methoxyphenyl)cyclobutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18838794
• PubChem SID: 164330285
• PubChem CID: 54593139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3299315
• LogD (pH = 7.4): -0.81830746
• Log P: 1.690528
• Molar Refractivity: 53.0542 cm^3
• Polarizability: 20.58792 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.659

Product Information

• Purity: 95%