[1-(4-fluorophenyl)cyclobutyl]methanamine

• ChemBase ID: 266893
• Molecular Formular: C11H14FN
• Molecular Mass: 179.2339632
• Monoisotopic Mass: 179.11102767
• SMILES: C1(c2ccc(cc2)F)(CN)CCC1
• Canonical SMILES: NCC1(CCC1)c1ccc(cc1)F
• InChI: InChI=1S/C11H14FN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-8,13H2
• InChIKey: YTFIUHZHMLAERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)cyclobutyl]methanamine
• IUPAC Traditional name: [1-(4-fluorophenyl)cyclobutyl]methanamine
• Synonyms: [1-(4-fluorophenyl)cyclobutyl]methanamine

Database IDs

• CAS Number: 1017462-08-6
• MDL Number: MFCD09904317
• PubChem SID: 164322803
• PubChem CID: 24274221

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.73240685
• LogD (pH = 7.4): 0.217019
• Log P: 2.2541938
• Molar Refractivity: 51.1713 cm^3
• Polarizability: 19.900661 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.569

Product Information

• Purity: 95%; 98%