3,3-difluorocyclobutan-1-amine hydrochloride

• ChemBase ID: 63336
• Molecular Formular: C4H8ClF2N
• Molecular Mass: 143.5628264
• Monoisotopic Mass: 143.03133338
• SMILES: C1(CC(N)C1)(F)F.Cl
• Canonical SMILES: NC1CC(C1)(F)F.Cl
• InChI: InChI=1S/C4H7F2N.ClH/c5-4(6)1-3(7)2-4;/h3H,1-2,7H2;1H
• InChIKey: WLXXTHPAORBNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluorocyclobutan-1-amine hydrochloride
• IUPAC Traditional name: 3,3-difluorocyclobutan-1-amine hydrochloride
• Synonyms: 3,3-Difluorocyclobutanamine hydrochloride; 3,3-difluorocyclobutan-1-amine hydrochloride; (3,3-Difluorocyclobutyl)amine Hydrochloride

Database IDs

• CAS Number: 637031-93-7
• MDL Number: MFCD10001382
• PubChem SID: 162029075
• PubChem CID: 22500957

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5105646
• LogD (pH = 7.4): -1.8807517
• Log P: 0.5040322
• Molar Refractivity: 21.1916 cm^3
• Polarizability: 8.495785 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.365

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%

DETAILS

Toronto Research Chemicals - D445980

3-Halo substituted cyclobutanamine used in the preparation of piperazinyl antiviral agents as well as kinase inhibitors.