(3,3-difluorocyclobutyl)methanamine hydrochloride

• ChemBase ID: 63330
• Molecular Formular: C5H10ClF2N
• Molecular Mass: 157.5894064
• Monoisotopic Mass: 157.04698345
• SMILES: C1(CC(F)(F)C1)CN.Cl
• Canonical SMILES: NCC1CC(C1)(F)F.Cl
• InChI: InChI=1S/C5H9F2N.ClH/c6-5(7)1-4(2-5)3-8;/h4H,1-3,8H2;1H
• InChIKey: GWULAFBJCARIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3-difluorocyclobutyl)methanamine hydrochloride
• IUPAC Traditional name: (3,3-difluorocyclobutyl)methanamine hydrochloride
• Synonyms: (3,3-Difluorocyclobutyl)methanamine hydrochloride

Database IDs

• CAS Number: 1159813-93-0
• MDL Number: MFCD12400850
• PubChem SID: 162029069
• PubChem CID: 57415918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.9374795
• LogD (pH = 7.4): -2.5187104
• Log P: 0.08654327
• Molar Refractivity: 27.0576 cm^3
• Polarizability: 10.284842 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%