N-[(2-fluorophenyl)methyl]cyclobutanamine hydrochloride

• ChemBase ID: 237867
• Molecular Formular: C11H15ClFN
• Molecular Mass: 215.6949032
• Monoisotopic Mass: 215.08770539
• SMILES: c1(CNC2CCC2)c(F)cccc1.Cl
• Canonical SMILES: Fc1ccccc1CNC1CCC1.Cl
• InChI: InChI=1S/C11H14FN.ClH/c12-11-7-2-1-4-9(11)8-13-10-5-3-6-10;/h1-2,4,7,10,13H,3,5-6,8H2;1H
• InChIKey: CSNGZMKFZXZEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]cyclobutanamine hydrochloride
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]cyclobutanamine hydrochloride
• Synonyms: N-[(2-fluorophenyl)methyl]cyclobutanamine hydrochloride

Database IDs

• MDL Number: MFCD22375290
• PubChem SID: 164293777
• PubChem CID: 71756033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4492473
• LogD (pH = 7.4): 1.028912
• Log P: 2.5844297
• Molar Refractivity: 51.3346 cm^3
• Polarizability: 19.977196 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%