(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-amine

• ChemBase ID: 808595
• Molecular Formular: C9H9F2N
• Molecular Mass: 169.1712664
• Monoisotopic Mass: 169.07030573
• SMILES: C1[C@@H](c2cc(c(cc2C1)F)F)N
• Canonical SMILES: N[C@H]1CCc2c1cc(F)c(c2)F
• InChI: InChI=1S/C9H9F2N/c10-7-3-5-1-2-9(12)6(5)4-8(7)11/h3-4,9H,1-2,12H2/t9-/m0/s1
• InChIKey: UUVNJMGXPIYWEI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-amine
• IUPAC Traditional name: (1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-amine
• Synonyms: (1S)-5,6-DIFLUORO-2,3-DIHYDRO-1H-INDEN-1-AMINE

Database IDs

• CAS Number: 916214-29-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0628184
• LogD (pH = 7.4): -0.15322308
• Log P: 1.9286424
• Molar Refractivity: 42.545 cm^3
• Polarizability: 15.936054 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%