2-amino-2-(3,3-difluorocyclobutyl)acetonitrile hydrochloride

• ChemBase ID: 65098
• Molecular Formular: C6H9ClF2N2
• Molecular Mass: 182.5988664
• Monoisotopic Mass: 182.04223242
• SMILES: C1(CC(C1)C(N)C#N)(F)F.Cl
• Canonical SMILES: NC(C1CC(C1)(F)F)C#N.Cl
• InChI: InChI=1S/C6H8F2N2.ClH/c7-6(8)1-4(2-6)5(10)3-9;/h4-5H,1-2,10H2;1H
• InChIKey: KHHSKCARNRUUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,3-difluorocyclobutyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(3,3-difluorocyclobutyl)acetonitrile hydrochloride
• Synonyms: 2-Amino-2-(3,3-difluorocyclobutyl)acetonitrile hydrochloride

Database IDs

• CAS Number: 1215166-79-2
• MDL Number: MFCD16039585
• PubChem SID: 162030837
• PubChem CID: 55279777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4283676
• LogD (pH = 7.4): -0.2524585
• Log P: -0.16556826
• Molar Refractivity: 31.8668 cm^3
• Polarizability: 12.029147 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false