3-[4-(difluoromethoxy)phenyl]cyclobutan-1-amine hydrochloride

• ChemBase ID: 272867
• Molecular Formular: C11H14ClF2NO
• Molecular Mass: 249.6847664
• Monoisotopic Mass: 249.07319819
• SMILES: C1(c2ccc(OC(F)F)cc2)CC(C1)N.Cl
• Canonical SMILES: FC(Oc1ccc(cc1)C1CC(C1)N)F.Cl
• InChI: InChI=1S/C11H13F2NO.ClH/c12-11(13)15-10-3-1-7(2-4-10)8-5-9(14)6-8;/h1-4,8-9,11H,5-6,14H2;1H
• InChIKey: BXKFOVHHKJUQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(difluoromethoxy)phenyl]cyclobutan-1-amine hydrochloride
• IUPAC Traditional name: 3-[4-(difluoromethoxy)phenyl]cyclobutan-1-amine hydrochloride
• Synonyms: 3-[4-(difluoromethoxy)phenyl]cyclobutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18483200
• PubChem SID: 164328777
• PubChem CID: 54592683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5458752
• LogD (pH = 7.4): -0.03425166
• Log P: 2.4745843
• Molar Refractivity: 52.8467 cm^3
• Polarizability: 20.38281 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%