2-(4,4-difluorocyclohexyl)ethan-1-amine

• ChemBase ID: 813845
• Molecular Formular: C8H15F2N
• Molecular Mass: 163.2082064
• Monoisotopic Mass: 163.11725593
• SMILES: C(CC1CCC(CC1)(F)F)N
• Canonical SMILES: NCCC1CCC(CC1)(F)F
• InChI: InChI=1S/C8H15F2N/c9-8(10)4-1-7(2-5-8)3-6-11/h7H,1-6,11H2
• InChIKey: GNHDMWBANSWSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4-difluorocyclohexyl)ethan-1-amine
• IUPAC Traditional name: 2-(4,4-difluorocyclohexyl)ethanamine
• Synonyms: 2-(4,4-difluorocyclohexyl)ethanamine

Database IDs

• CAS Number: 1054314-53-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6815208
• LogD (pH = 7.4): -1.2567698
• Log P: 1.3422955
• Molar Refractivity: 40.9376 cm^3
• Polarizability: 15.715299 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%