1,1-difluoro-4-phenylbutan-2-amine hydrochloride

• ChemBase ID: 247275
• Molecular Formular: C10H14ClF2N
• Molecular Mass: 221.6746664
• Monoisotopic Mass: 221.07828357
• SMILES: C(C(CCc1ccccc1)N)(F)F.Cl
• Canonical SMILES: NC(C(F)F)CCc1ccccc1.Cl
• InChI: InChI=1S/C10H13F2N.ClH/c11-10(12)9(13)7-6-8-4-2-1-3-5-8;/h1-5,9-10H,6-7,13H2;1H
• InChIKey: CMOFZWAQTQGSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoro-4-phenylbutan-2-amine hydrochloride
• IUPAC Traditional name: 1,1-difluoro-4-phenylbutan-2-amine hydrochloride
• Synonyms: 1,1-difluoro-4-phenylbutan-2-amine hydrochloride

Database IDs

• PubChem SID: 164303185
• PubChem CID: 71758183

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.22781
• LogD (pH = 7.4): 1.8923755
• Log P: 2.358347
• Molar Refractivity: 48.118 cm^3
• Polarizability: 18.543358 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%